PubChemLite - Cholesteryl palmitoleate (C43H74O2)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

InChIKey

HODJWNWCVNUPAQ-XDOSKZMUSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

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]+	623.57618	273.6
[M+Na]+	645.55812	267.8
[M-H]-	621.56162	272.3
[M+NH4]+	640.60272	283.1
[M+K]+	661.53206	258.9
[M+H-H2O]+	605.56616	264.2
[M+HCOO]-	667.56710	272.8
[M+CH3COO]-	681.58275	273.0
[M+Na-2H]-	643.54357	258.8
[M]+	622.56835	272.1
[M]-	622.56945	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.57618

273.6

[M+Na]+

645.55812

267.8

[M-H]-

621.56162

272.3

[M+NH4]+

640.60272

283.1

[M+K]+

661.53206

258.9

[M+H-H2O]+

605.56616

264.2

[M+HCOO]-

667.56710

272.8

[M+CH3COO]-

681.58275

273.0

[M+Na-2H]-

643.54357

258.8

[M]+

622.56835

272.1

[M]-

622.56945

272.1

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

Cholesteryl palmitoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe