3,25-dihydroxycholest-8(14)-en-15-one (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)C1CC(=O)C2=C3CCC4CC(CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)22-16-23(29)24-20-9-8-18-15-19(28)10-13-26(18,4)21(20)11-14-27(22,24)5/h17-19,21-22,28,30H,6-16H2,1-5H3/t17-,18?,19?,21+,22?,26+,27-/m1/s1

InChIKey

DXYFRJNQUITWCN-ZYBCSFLZSA-N

Compound name

(9R,10S,13R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-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]+	417.336316	209.1
[M+Na]+	439.318258	211.3
[M-H]-	415.321764	209.6
[M+NH4]+	434.362863	227.0
[M+K]+	455.292198	205.2
[M+H-H2O]+	399.326300	204.0
[M+HCOO]-	461.327241	211.8
[M+CH3COO]-	475.342891	227.5
[M+Na-2H]-	437.303706	205.7
[M]+	416.32849142	203.4
[M]-	416.32958858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

209.1

[M+Na]+

439.318258

211.3

[M-H]-

415.321764

209.6

[M+NH4]+

434.362863

227.0

[M+K]+

455.292198

205.2

[M+H-H2O]+

399.326300

204.0

[M+HCOO]-

461.327241

211.8

[M+CH3COO]-

475.342891

227.5

[M+Na-2H]-

437.303706

205.7

[M]+

416.32849142

203.4

[M]-

416.32958858

203.4

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

3,25-dihydroxycholest-8(14)-en-15-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe