PubChemLite - 20s-hydroxycholest-4-en-3,16-dione (C27H42O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCC[C@@](C)([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

InChI

InChI=1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h15,17,20-22,24,30H,6-14,16H2,1-5H3/t20-,21+,22+,24+,25+,26+,27+/m1/s1

InChIKey

NQUDYEUBQSNKOA-YYSUUBOSSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

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	207.4
[M+Na]+	437.30262	210.2
[M-H]-	413.30612	209.2
[M+NH4]+	432.34722	225.8
[M+K]+	453.27656	204.2
[M+H-H2O]+	397.31066	201.9
[M+HCOO]-	459.31160	211.7
[M+CH3COO]-	473.32725	229.0
[M+Na-2H]-	435.28807	204.3
[M]+	414.31285	202.7
[M]-	414.31395	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

207.4

[M+Na]+

437.30262

210.2

[M-H]-

413.30612

209.2

[M+NH4]+

432.34722

225.8

[M+K]+

453.27656

204.2

[M+H-H2O]+

397.31066

201.9

[M+HCOO]-

459.31160

211.7

[M+CH3COO]-

473.32725

229.0

[M+Na-2H]-

435.28807

204.3

[M]+

414.31285

202.7

[M]-

414.31395

202.7

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

20s-hydroxycholest-4-en-3,16-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe