PubChemLite - Homodolichosterone (C29H48O5)

Structural Information

Molecular Formula

SMILES

C/C=C(\C(C)C)/C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+

InChIKey

DXUFRIYNOOTWEO-REZTVBANSA-N

Compound name

17-[(E)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	477.35748	220.2
[M+Na]+	499.33942	219.1
[M-H]-	475.34292	217.1
[M+NH4]+	494.38402	233.7
[M+K]+	515.31336	214.6
[M+H-H2O]+	459.34746	217.3
[M+HCOO]-	521.34840	215.6
[M+CH3COO]-	535.36405	237.6
[M+Na-2H]-	497.32487	209.2
[M]+	476.34965	211.2
[M]-	476.35075	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.35748

220.2

[M+Na]+

499.33942

219.1

[M-H]-

475.34292

217.1

[M+NH4]+

494.38402

233.7

[M+K]+

515.31336

214.6

[M+H-H2O]+

459.34746

217.3

[M+HCOO]-

521.34840

215.6

[M+CH3COO]-

535.36405

237.6

[M+Na-2H]-

497.32487

209.2

[M]+

476.34965

211.2

[M]-

476.35075

211.2

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

Homodolichosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe