PubChemLite - (3beta,5alpha,6beta,9alpha,22e,24r)-23-methylergosta-7,22-diene-3,5,6,9-tetrol (C29H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H48O4/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/h14-15,17,19-23,25,30-33H,8-13,16H2,1-7H3/b18-14+

InChIKey

OVIAMXWKHLHCOK-NBVRZTHBSA-N

Compound name

10,13-dimethyl-17-[(E)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol

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]+	461.36254	217.8
[M+Na]+	483.34448	219.6
[M-H]-	459.34798	215.5
[M+NH4]+	478.38908	236.1
[M+K]+	499.31842	214.2
[M+H-H2O]+	443.35252	214.8
[M+HCOO]-	505.35346	215.4
[M+CH3COO]-	519.36911	232.4
[M+Na-2H]-	481.32993	211.4
[M]+	460.35471	210.8
[M]-	460.35581	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.36254

217.8

[M+Na]+

483.34448

219.6

[M-H]-

459.34798

215.5

[M+NH4]+

478.38908

236.1

[M+K]+

499.31842

214.2

[M+H-H2O]+

443.35252

214.8

[M+HCOO]-

505.35346

215.4

[M+CH3COO]-

519.36911

232.4

[M+Na-2H]-

481.32993

211.4

[M]+

460.35471

210.8

[M]-

460.35581

210.8

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

(3beta,5alpha,6beta,9alpha,22e,24r)-23-methylergosta-7,22-diene-3,5,6,9-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe