PubChemLite - (22s)-22-hydroxycampest-4-en-3-one (C28H46O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1

InChIKey

FMFAICDKESPFNH-NQMBQAPESA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	415.35708	210.4
[M+Na]+	437.33902	210.5
[M-H]-	413.34252	211.5
[M+NH4]+	432.38362	228.4
[M+K]+	453.31296	205.2
[M+H-H2O]+	397.34706	204.5
[M+HCOO]-	459.34800	212.5
[M+CH3COO]-	473.36365	231.5
[M+Na-2H]-	435.32447	202.1
[M]+	414.34925	203.2
[M]-	414.35035	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.35708

210.4

[M+Na]+

437.33902

210.5

[M-H]-

413.34252

211.5

[M+NH4]+

432.38362

228.4

[M+K]+

453.31296

205.2

[M+H-H2O]+

397.34706

204.5

[M+HCOO]-

459.34800

212.5

[M+CH3COO]-

473.36365

231.5

[M+Na-2H]-

435.32447

202.1

[M]+

414.34925

203.2

[M]-

414.35035

203.2

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

(22s)-22-hydroxycampest-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe