PubChemLite - Gypsogenin (C30H46O4)

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

InChI

InChI=1S/C30H46O4/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/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChIKey

QMHCWDVPABYZMC-MYPRUECHSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-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]+	471.34688	214.3
[M+Na]+	493.32882	219.5
[M-H]-	469.33232	215.2
[M+NH4]+	488.37342	235.9
[M+K]+	509.30276	213.7
[M+H-H2O]+	453.33686	204.9
[M+HCOO]-	515.33780	212.0
[M+CH3COO]-	529.35345	218.9
[M+Na-2H]-	491.31427	214.7
[M]+	470.33905	207.5
[M]-	470.34015	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

214.3

[M+Na]+

493.32882

219.5

[M-H]-

469.33232

215.2

[M+NH4]+

488.37342

235.9

[M+K]+

509.30276

213.7

[M+H-H2O]+

453.33686

204.9

[M+HCOO]-

515.33780

212.0

[M+CH3COO]-

529.35345

218.9

[M+Na-2H]-

491.31427

214.7

[M]+

470.33905

207.5

[M]-

470.34015

207.5

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

Gypsogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe