PubChemLite - Rubinic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3([C@@H](CC5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O

InChI

InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1

InChIKey

MFYBXHRQBFYAQZ-MNPGUHGCSA-N

Compound name

(1S,2R,4aS,6aR,6bR,7R,12aR,14bS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,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	213.1
[M+Na]+	493.32882	218.5
[M-H]-	469.33232	214.2
[M+NH4]+	488.37342	233.4
[M+K]+	509.30276	212.8
[M+H-H2O]+	453.33686	204.6
[M+HCOO]-	515.33780	210.6
[M+CH3COO]-	529.35345	240.0
[M+Na-2H]-	491.31427	211.6
[M]+	470.33905	206.3
[M]-	470.34015	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

213.1

[M+Na]+

493.32882

218.5

[M-H]-

469.33232

214.2

[M+NH4]+

488.37342

233.4

[M+K]+

509.30276

212.8

[M+H-H2O]+

453.33686

204.6

[M+HCOO]-

515.33780

210.6

[M+CH3COO]-

529.35345

240.0

[M+Na-2H]-

491.31427

211.6

[M]+

470.33905

206.3

[M]-

470.34015

206.3

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

Rubinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe