PubChemLite - Maprounic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O

InChI

InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1

InChIKey

BHHPRAFMEFGOLZ-QVUWEPBXSA-N

Compound name

(4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-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]+	457.36763	212.6
[M+Na]+	479.34957	217.6
[M-H]-	455.35307	213.5
[M+NH4]+	474.39417	234.9
[M+K]+	495.32351	211.6
[M+H-H2O]+	439.35761	202.9
[M+HCOO]-	501.35855	210.0
[M+CH3COO]-	515.37420	217.2
[M+Na-2H]-	477.33502	212.3
[M]+	456.35980	204.8
[M]-	456.36090	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

212.6

[M+Na]+

479.34957

217.6

[M-H]-

455.35307

213.5

[M+NH4]+

474.39417

234.9

[M+K]+

495.32351

211.6

[M+H-H2O]+

439.35761

202.9

[M+HCOO]-

501.35855

210.0

[M+CH3COO]-

515.37420

217.2

[M+Na-2H]-

477.33502

212.3

[M]+

456.35980

204.8

[M]-

456.36090

204.8

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

Maprounic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe