30-hydroxy-11-oxo-beta-amyrin (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO

InChI

InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1

InChIKey

JCGXIYQLRYPHDG-DQOTWGJISA-N

Compound name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-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]+	457.367626	211.3
[M+Na]+	479.349568	217.5
[M-H]-	455.353074	212.7
[M+NH4]+	474.394173	234.0
[M+K]+	495.323508	210.9
[M+H-H2O]+	439.357610	201.4
[M+HCOO]-	501.358551	209.7
[M+CH3COO]-	515.374201	216.4
[M+Na-2H]-	477.335016	211.7
[M]+	456.35980142	204.5
[M]-	456.36089858	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

211.3

[M+Na]+

479.349568

217.5

[M-H]-

455.353074

212.7

[M+NH4]+

474.394173

234.0

[M+K]+

495.323508

210.9

[M+H-H2O]+

439.357610

201.4

[M+HCOO]-

501.358551

209.7

[M+CH3COO]-

515.374201

216.4

[M+Na-2H]-

477.335016

211.7

[M]+

456.35980142

204.5

[M]-

456.36089858

204.5

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

30-hydroxy-11-oxo-beta-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe