Cystosterol (C27H44O)

Structural Information

Molecular Formula

SMILES

CC(C)CC1CC1(C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C27H44O/c1-17(2)14-19-16-27(19,5)24-9-8-22-21-7-6-18-15-20(28)10-12-25(18,3)23(21)11-13-26(22,24)4/h6,17,19-24,28H,7-16H2,1-5H3/t19?,20-,21-,22-,23-,24-,25-,26-,27?/m0/s1

InChIKey

DGMBRFFGNNFDAC-DZESUMFASA-N

Compound name

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-2-(2-methylpropyl)cyclopropyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	385.346476	197.7
[M+Na]+	407.328418	202.6
[M-H]-	383.331924	203.3
[M+NH4]+	402.373023	214.3
[M+K]+	423.302358	197.3
[M+H-H2O]+	367.336460	191.8
[M+HCOO]-	429.337401	202.1
[M+CH3COO]-	443.353051	204.4
[M+Na-2H]-	405.313866	193.8
[M]+	384.33865142	193.8
[M]-	384.33974858	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.346476

197.7

[M+Na]+

407.328418

202.6

[M-H]-

383.331924

203.3

[M+NH4]+

402.373023

214.3

[M+K]+

423.302358

197.3

[M+H-H2O]+

367.336460

191.8

[M+HCOO]-

429.337401

202.1

[M+CH3COO]-

443.353051

204.4

[M+Na-2H]-

405.313866

193.8

[M]+

384.33865142

193.8

[M]-

384.33974858

193.8

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

Cystosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe