3beta-3,24-dihydroxy-9(11),12-oleanadien-30-oic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1C3=CC=C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O

InChI

InChI=1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)

InChIKey

DHANXHHFIWKYCW-UHFFFAOYSA-N

Compound name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-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]+	471.346876	216.1
[M+Na]+	493.328818	221.6
[M-H]-	469.332324	216.2
[M+NH4]+	488.373423	237.2
[M+K]+	509.302758	215.7
[M+H-H2O]+	453.336860	206.9
[M+HCOO]-	515.337801	213.6
[M+CH3COO]-	529.353451	220.5
[M+Na-2H]-	491.314266	217.0
[M]+	470.33905142	209.9
[M]-	470.34014858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

216.1

[M+Na]+

493.328818

221.6

[M-H]-

469.332324

216.2

[M+NH4]+

488.373423

237.2

[M+K]+

509.302758

215.7

[M+H-H2O]+

453.336860

206.9

[M+HCOO]-

515.337801

213.6

[M+CH3COO]-

529.353451

220.5

[M+Na-2H]-

491.314266

217.0

[M]+

470.33905142

209.9

[M]-

470.34014858

209.9

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

3beta-3,24-dihydroxy-9(11),12-oleanadien-30-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe