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-3,21,24-triisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (C62H111N11O12)

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(C)C)CC)C

InChI

InChI=1S/C62H111N11O12/c1-25-28-29-40(16)52(75)51-56(79)65-43(26-2)58(81)67(19)33-47(74)73(27-3)49(38(12)13)55(78)66-48(37(10)11)61(84)68(20)44(30-34(4)5)54(77)63-41(17)53(76)64-42(18)57(80)69(21)45(31-35(6)7)59(82)70(22)46(32-36(8)9)60(83)71(23)50(39(14)15)62(85)72(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t40-,41+,42-,43+,44+,45+,46+,48+,49+,50+,51+,52-/m1/s1

InChIKey

PNKHSWFZWPCKPB-WPOAXHDQSA-N

Compound name

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-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)-3,21,24-tri(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]+	1202.8486	350.2
[M+Na]+	1224.8305	351.5
[M-H]-	1200.8340	339.6
[M+NH4]+	1219.8751	345.1
[M+K]+	1240.8045	314.8
[M+H-H2O]+	1184.8386	319.1
[M+HCOO]-	1246.8395	344.5
[M+CH3COO]-	1260.8552	345.5
[M+Na-2H]-	1222.8160	351.2
[M]+	1201.8408	356.4
[M]-	1201.8418	356.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1202.8486

350.2

[M+Na]+

1224.8305

351.5

[M-H]-

1200.8340

339.6

[M+NH4]+

1219.8751

345.1

[M+K]+

1240.8045

314.8

[M+H-H2O]+

1184.8386

319.1

[M+HCOO]-

1246.8395

344.5

[M+CH3COO]-

1260.8552

345.5

[M+Na-2H]-

1222.8160

351.2

[M]+

1201.8408

356.4

[M]-

1201.8418

356.4

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-3,21,24-triisopropyl-1,4,7,10,12,15,19,28-octamethyl-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