PubChemLite - 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one (C27H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C

InChI

InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3/t18-,19+,21-,22+,25-,26-,27+/m1/s1

InChIKey

AOSNBLFAXVTNOJ-PJEZMQEMSA-N

Compound name

(3S,5R,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[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]+	415.32068	206.9
[M+Na]+	437.30262	210.7
[M-H]-	413.30612	208.0
[M+NH4]+	432.34722	226.7
[M+K]+	453.27656	204.4
[M+H-H2O]+	397.31066	201.3
[M+HCOO]-	459.31160	211.6
[M+CH3COO]-	473.32725	227.1
[M+Na-2H]-	435.28807	203.1
[M]+	414.31285	202.9
[M]-	414.31395	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

206.9

[M+Na]+

437.30262

210.7

[M-H]-

413.30612

208.0

[M+NH4]+

432.34722

226.7

[M+K]+

453.27656

204.4

[M+H-H2O]+

397.31066

201.3

[M+HCOO]-

459.31160

211.6

[M+CH3COO]-

473.32725

227.1

[M+Na-2H]-

435.28807

203.1

[M]+

414.31285

202.9

[M]-

414.31395

202.9

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

3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe