PubChemLite - (2alpha,3alpha,5alpha,22r,23r)-2,3,22,23-tetrahydroxy-25-methylergost-24(28)en-6-one (C29H48O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H48O5/c1-15(25(33)26(34)16(2)27(3,4)5)18-8-9-19-17-12-22(30)21-13-23(31)24(32)14-29(21,7)20(17)10-11-28(18,19)6/h15,17-21,23-26,31-34H,2,8-14H2,1,3-7H3

InChIKey

HAOQPQZVDMAOKT-UHFFFAOYSA-N

Compound name

17-(3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-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	219.1
[M+Na]+	499.33942	218.5
[M-H]-	475.34292	216.1
[M+NH4]+	494.38402	232.8
[M+K]+	515.31336	214.3
[M+H-H2O]+	459.34746	216.9
[M+HCOO]-	521.34840	213.9
[M+CH3COO]-	535.36405	237.1
[M+Na-2H]-	497.32487	211.0
[M]+	476.34965	210.4
[M]-	476.35075	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.35748

219.1

[M+Na]+

499.33942

218.5

[M-H]-

475.34292

216.1

[M+NH4]+

494.38402

232.8

[M+K]+

515.31336

214.3

[M+H-H2O]+

459.34746

216.9

[M+HCOO]-

521.34840

213.9

[M+CH3COO]-

535.36405

237.1

[M+Na-2H]-

497.32487

211.0

[M]+

476.34965

210.4

[M]-

476.35075

210.4

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

(2alpha,3alpha,5alpha,22r,23r)-2,3,22,23-tetrahydroxy-25-methylergost-24(28)en-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe