CID 6479271

Chembl3038086

Structural Information

Molecular Formula
C64H115N11O14S
SMILES
CC[C@H]1C(=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)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)CC(C)(C)O)C)SCCO)C
InChI
InChI=1S/C64H115N11O14S/c1-25-27-28-40(13)51(77)50-55(81)67-43(26-2)57(83)75(24)63(90-30-29-76)62(88)72(21)47(34-64(16,17)89)54(80)68-48(38(9)10)60(86)69(18)44(31-35(3)4)53(79)65-41(14)52(78)66-42(15)56(82)70(19)45(32-36(5)6)58(84)71(20)46(33-37(7)8)59(85)73(22)49(39(11)12)61(87)74(50)23/h25,27,35-51,63,76-77,89H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,63-/m1/s1
InChIKey
KRMFKIXDWPPVMG-PAXRNWGASA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-27-(2-hydroxyethylsulfanyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1293.8346 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1294.8419 343.8
[M+Na]+ 1316.8238 347.1
[M-H]- 1292.8273 334.3
[M+NH4]+ 1311.8684 339.7
[M+K]+ 1332.7978 310.3
[M+H-H2O]+ 1276.8319 314.8
[M+HCOO]- 1338.8328 339.2
[M+CH3COO]- 1352.8485 340.3
[M+Na-2H]- 1314.8093 347.1
[M]+ 1293.8341 350.9
[M]- 1293.8351 350.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.