Occelasterol (C27H44O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

UBEHHDQAQBJTAE-QWGBUROSSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-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	204.2
[M+Na]+	407.328418	205.6
[M-H]-	383.331924	205.7
[M+NH4]+	402.373023	223.8
[M+K]+	423.302358	198.5
[M+H-H2O]+	367.336460	197.5
[M+HCOO]-	429.337401	208.7
[M+CH3COO]-	443.353051	224.0
[M+Na-2H]-	405.313866	198.1
[M]+	384.33865142	196.2
[M]-	384.33974858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.346476

204.2

[M+Na]+

407.328418

205.6

[M-H]-

383.331924

205.7

[M+NH4]+

402.373023

223.8

[M+K]+

423.302358

198.5

[M+H-H2O]+

367.336460

197.5

[M+HCOO]-

429.337401

208.7

[M+CH3COO]-

443.353051

224.0

[M+Na-2H]-

405.313866

198.1

[M]+

384.33865142

196.2

[M]-

384.33974858

196.2

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

Occelasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe