PubChemLite - 25-hydroxycholest-4-en-3-one (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

APRTUYUNMHTWBF-REEZCCHISA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-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]+	401.34142	204.0
[M+Na]+	423.32336	210.9
[M+NH4]+	418.36796	215.2
[M+K]+	439.29730	201.7
[M-H]-	399.32686	205.4
[M+Na-2H]-	421.30881	204.6
[M]+	400.33359	205.6
[M]-	400.33469	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

204.0

[M+Na]+

423.32336

210.9

[M+NH4]+

418.36796

215.2

[M+K]+

439.29730

201.7

[M-H]-

399.32686

205.4

[M+Na-2H]-

421.30881

204.6

[M]+

400.33359

205.6

[M]-

400.33469

205.6

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

25-hydroxycholest-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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