PubChemLite - Sarcosterol (C29H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C(=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C)[C@H](C)C(C)C

InChI

InChI=1S/C29H48O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,18-19,21,23-24,26-27,30H,9-17H2,1-7H3/b25-20+/t19-,21-,23+,24+,26+,27+,28+,29-/m1/s1

InChIKey

WSMAULFAXOAWSD-PZWGOJMFSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(4R,5R)-4,5,6-trimethylheptan-2-ylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

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]+	413.37778	211.9
[M+Na]+	435.35972	211.7
[M-H]-	411.36322	212.9
[M+NH4]+	430.40432	230.1
[M+K]+	451.33366	205.4
[M+H-H2O]+	395.36776	205.8
[M+HCOO]-	457.36870	213.5
[M+CH3COO]-	471.38435	231.6
[M+Na-2H]-	433.34517	202.7
[M]+	412.36995	203.3
[M]-	412.37105	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

211.9

[M+Na]+

435.35972

211.7

[M-H]-

411.36322

212.9

[M+NH4]+

430.40432

230.1

[M+K]+

451.33366

205.4

[M+H-H2O]+

395.36776

205.8

[M+HCOO]-

457.36870

213.5

[M+CH3COO]-

471.38435

231.6

[M+Na-2H]-

433.34517

202.7

[M]+

412.36995

203.3

[M]-

412.37105

203.3

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

Sarcosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe