PubChemLite - (3beta,22r,23r,24s)-3,22,23-trihydroxystigmastan-6-one (C29H50O4)

Structural Information

Molecular Formula

SMILES

CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C)O)O

InChI

InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3

InChIKey

DYENWMUXSKPFLC-UHFFFAOYSA-N

Compound name

17-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-3-hydroxy-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]+	463.37818	219.8
[M+Na]+	485.36012	218.0
[M-H]-	461.36362	217.6
[M+NH4]+	480.40472	234.3
[M+K]+	501.33406	213.6
[M+H-H2O]+	445.36816	215.9
[M+HCOO]-	507.36910	216.3
[M+CH3COO]-	521.38475	237.1
[M+Na-2H]-	483.34557	208.9
[M]+	462.37035	211.1
[M]-	462.37145	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.37818

219.8

[M+Na]+

485.36012

218.0

[M-H]-

461.36362

217.6

[M+NH4]+

480.40472

234.3

[M+K]+

501.33406

213.6

[M+H-H2O]+

445.36816

215.9

[M+HCOO]-

507.36910

216.3

[M+CH3COO]-

521.38475

237.1

[M+Na-2H]-

483.34557

208.9

[M]+

462.37035

211.1

[M]-

462.37145

211.1

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

(3beta,22r,23r,24s)-3,22,23-trihydroxystigmastan-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe