PubChemLite - (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-25,30-diethyl-33-[(e,1r,2r)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-24-[(1s)-1-methylpropyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (C63H113N11O12)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@@H](C)CC)CC)C

InChI

InChI=1S/C63H113N11O12/c1-25-29-30-41(16)53(76)52-57(80)66-44(27-3)59(82)68(19)34-48(75)74(28-4)51(40(15)26-2)56(79)67-49(38(11)12)62(85)69(20)45(31-35(5)6)55(78)64-42(17)54(77)65-43(18)58(81)70(21)46(32-36(7)8)60(83)71(22)47(33-37(9)10)61(84)72(23)50(39(13)14)63(86)73(52)24/h25,29,35-47,49-53,76H,26-28,30-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b29-25+/t40-,41+,42-,43+,44-,45-,46-,47-,49-,50-,51-,52-,53+/m0/s1

InChIKey

QBROKFMVFZBKFB-YJOQBGQLSA-N

Compound name

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-25,30-diethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,28-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1216.8643	352.3
[M+Na]+	1238.8462	353.7
[M-H]-	1214.8497	341.7
[M+NH4]+	1233.8908	347.2
[M+K]+	1254.8202	316.8
[M+H-H2O]+	1198.8543	321.2
[M+HCOO]-	1260.8552	346.5
[M+CH3COO]-	1274.8709	347.5
[M+Na-2H]-	1236.8317	353.4
[M]+	1215.8565	358.5
[M]-	1215.8575	358.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1216.8643

352.3

[M+Na]+

1238.8462

353.7

[M-H]-

1214.8497

341.7

[M+NH4]+

1233.8908

347.2

[M+K]+

1254.8202

316.8

[M+H-H2O]+

1198.8543

321.2

[M+HCOO]-

1260.8552

346.5

[M+CH3COO]-

1274.8709

347.5

[M+Na-2H]-

1236.8317

353.4

[M]+

1215.8565

358.5

[M]-

1215.8575

358.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-25,30-diethyl-33-[(e,1r,2r)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-24-[(1s)-1-methylpropyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe