3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h10,15,17-20,28,30-31H,6-9,11-14,16H2,1-5H3/t18-,19+,20-,24-,25-,26-,27+/m1/s1

InChIKey

LWZRFRLSISCLQC-LOVAIWNMSA-N

Compound name

(3S,5R,9R,10R,13R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-one

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]+	431.315596	208.6
[M+Na]+	453.297538	213.2
[M-H]-	429.301044	208.7
[M+NH4]+	448.342143	229.1
[M+K]+	469.271478	207.2
[M+H-H2O]+	413.305580	204.0
[M+HCOO]-	475.306521	212.0
[M+CH3COO]-	489.322171	227.0
[M+Na-2H]-	451.282986	206.4
[M]+	430.30777142	205.3
[M]-	430.30886858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

208.6

[M+Na]+

453.297538

213.2

[M-H]-

429.301044

208.7

[M+NH4]+

448.342143

229.1

[M+K]+

469.271478

207.2

[M+H-H2O]+

413.305580

204.0

[M+HCOO]-

475.306521

212.0

[M+CH3COO]-

489.322171

227.0

[M+Na-2H]-

451.282986

206.4

[M]+

430.30777142

205.3

[M]-

430.30886858

205.3

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

3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe