PubChemLite - 21beta-hydroxyhederagenin (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)CO)O)C)C

InChI

InChI=1S/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

InChIKey

SQDDCZCCYJZMCV-UHFFFAOYSA-N

Compound name

3,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	489.35748	215.3
[M+Na]+	511.33942	220.6
[M+NH4]+	506.38402	229.5
[M+K]+	527.31336	205.2
[M-H]-	487.34292	215.6
[M+Na-2H]-	509.32487	218.3
[M]+	488.34965	216.8
[M]-	488.35075	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

215.3

[M+Na]+

511.33942

220.6

[M+NH4]+

506.38402

229.5

[M+K]+

527.31336

205.2

[M-H]-

487.34292

215.6

[M+Na-2H]-

509.32487

218.3

[M]+

488.34965

216.8

[M]-

488.35075

216.8

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

21beta-hydroxyhederagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe