PubChemLite - 24(28)-dehydroaplysterol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=C)CC[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/C29H48O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19,21,23-27,30H,3,7-9,11-18H2,1-2,4-6H3/t19-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1

InChIKey

CSTHWUUMHMZMTM-KICXVOJJSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-5-methylideneoctan-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]+	413.37778	212.4
[M+Na]+	435.35972	212.5
[M-H]-	411.36322	213.3
[M+NH4]+	430.40432	230.5
[M+K]+	451.33366	205.5
[M+H-H2O]+	395.36776	205.8
[M+HCOO]-	457.36870	215.0
[M+CH3COO]-	471.38435	231.3
[M+Na-2H]-	433.34517	204.2
[M]+	412.36995	204.5
[M]-	412.37105	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

212.4

[M+Na]+

435.35972

212.5

[M-H]-

411.36322

213.3

[M+NH4]+

430.40432

230.5

[M+K]+

451.33366

205.5

[M+H-H2O]+

395.36776

205.8

[M+HCOO]-

457.36870

215.0

[M+CH3COO]-

471.38435

231.3

[M+Na-2H]-

433.34517

204.2

[M]+

412.36995

204.5

[M]-

412.37105

204.5

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

24(28)-dehydroaplysterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe