Petrosterol (C29H48O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]1[C@H](C)CC[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/C29H48O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h8,18-20,22-27,30H,6-7,9-17H2,1-5H3/t18-,19-,20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

AOOVLQXWRHMRMX-BFPAFGTMSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-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]+	413.377776	204.5
[M+Na]+	435.359718	207.2
[M-H]-	411.363224	209.4
[M+NH4]+	430.404323	218.0
[M+K]+	451.333658	201.3
[M+H-H2O]+	395.367760	198.4
[M+HCOO]-	457.368701	207.7
[M+CH3COO]-	471.384351	209.9
[M+Na-2H]-	433.345166	197.8
[M]+	412.36995142	200.1
[M]-	412.37104858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

204.5

[M+Na]+

435.359718

207.2

[M-H]-

411.363224

209.4

[M+NH4]+

430.404323

218.0

[M+K]+

451.333658

201.3

[M+H-H2O]+

395.367760

198.4

[M+HCOO]-

457.368701

207.7

[M+CH3COO]-

471.384351

209.9

[M+Na-2H]-

433.345166

197.8

[M]+

412.36995142

200.1

[M]-

412.37104858

200.1

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

Petrosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe