PubChemLite - (3beta,5alpha,9alpha,22e,24r)-3,5,9-trihydroxy-23-methylergosta-7,22-dien-6-one (C29H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C(=C/C(C)C1CCC2C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C)/C

InChI

InChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+

InChIKey

MRERMGPPCLQIPD-NBVRZTHBSA-N

Compound name

3,5,9-trihydroxy-10,13-dimethyl-17-[(E)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[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]+	459.34688	212.5
[M+Na]+	481.32882	216.4
[M+NH4]+	476.37342	223.6
[M+K]+	497.30276	206.8
[M-H]-	457.33232	211.4
[M+Na-2H]-	479.31427	212.7
[M]+	458.33905	212.9
[M]-	458.34015	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.34688

212.5

[M+Na]+

481.32882

216.4

[M+NH4]+

476.37342

223.6

[M+K]+

497.30276

206.8

[M-H]-

457.33232

211.4

[M+Na-2H]-

479.31427

212.7

[M]+

458.33905

212.9

[M]-

458.34015

212.9

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

(3beta,5alpha,9alpha,22e,24r)-3,5,9-trihydroxy-23-methylergosta-7,22-dien-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe