PubChemLite - Hederagenin (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O

InChI

InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChIKey

PGOYMURMZNDHNS-MYPRUECHSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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]+	473.36254	217.2
[M+Na]+	495.34448	221.8
[M-H]-	471.34798	216.7
[M+NH4]+	490.38908	238.1
[M+K]+	511.31842	215.9
[M+H-H2O]+	455.35252	208.2
[M+HCOO]-	517.35346	213.2
[M+CH3COO]-	531.36911	221.0
[M+Na-2H]-	493.32993	217.1
[M]+	472.35471	209.6
[M]-	472.35581	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

217.2

[M+Na]+

495.34448

221.8

[M-H]-

471.34798

216.7

[M+NH4]+

490.38908

238.1

[M+K]+

511.31842

215.9

[M+H-H2O]+

455.35252

208.2

[M+HCOO]-

517.35346

213.2

[M+CH3COO]-

531.36911

221.0

[M+Na-2H]-

493.32993

217.1

[M]+

472.35471

209.6

[M]-

472.35581

209.6

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

Hederagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe