24,26-cyclocholesterol (C27H44O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]1CC[C@@H](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(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h7,17-19,21-25,28H,5-6,8-16H2,1-4H3/t17-,18+,19+,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

KQRCOBZIWSKXCB-POEGTNMLSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(1S,2S)-2-methylcyclopropyl]butan-2-yl]-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	197.6
[M+Na]+	407.328418	201.5
[M-H]-	383.331924	202.9
[M+NH4]+	402.373023	212.3
[M+K]+	423.302358	195.5
[M+H-H2O]+	367.336460	191.3
[M+HCOO]-	429.337401	202.4
[M+CH3COO]-	443.353051	204.0
[M+Na-2H]-	405.313866	192.8
[M]+	384.33865142	193.1
[M]-	384.33974858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.346476

197.6

[M+Na]+

407.328418

201.5

[M-H]-

383.331924

202.9

[M+NH4]+

402.373023

212.3

[M+K]+

423.302358

195.5

[M+H-H2O]+

367.336460

191.3

[M+HCOO]-

429.337401

202.4

[M+CH3COO]-

443.353051

204.0

[M+Na-2H]-

405.313866

192.8

[M]+

384.33865142

193.1

[M]-

384.33974858

193.1

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

24,26-cyclocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe