PubChemLite - Gypsogenic acid (C30H46O5)

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)C(=O)O)O

InChI

InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1

InChIKey

PAIBKVQNJKUVCE-JUENUIDLSA-N

Compound name

(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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]+	487.34181	217.9
[M+Na]+	509.32375	222.3
[M-H]-	485.32725	217.3
[M+NH4]+	504.36835	238.0
[M+K]+	525.29769	217.5
[M+H-H2O]+	469.33179	209.9
[M+HCOO]-	531.33273	213.2
[M+CH3COO]-	545.34838	238.3
[M+Na-2H]-	507.30920	217.7
[M]+	486.33398	210.7
[M]-	486.33508	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

217.9

[M+Na]+

509.32375

222.3

[M-H]-

485.32725

217.3

[M+NH4]+

504.36835

238.0

[M+K]+

525.29769

217.5

[M+H-H2O]+

469.33179

209.9

[M+HCOO]-

531.33273

213.2

[M+CH3COO]-

545.34838

238.3

[M+Na-2H]-

507.30920

217.7

[M]+

486.33398

210.7

[M]-

486.33508

210.7

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

Gypsogenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe