PubChemLite - Maleopimaric acid (C24H32O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C[C@@]23CC[C@@H]4[C@@]([C@H]2C[C@@H]1[C@@H]5[C@H]3C(=O)OC5=O)(CCC[C@@]4(C)C(=O)O)C

InChI

InChI=1S/C24H32O5/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(27)28)16(24)10-13(14)17-18(24)20(26)29-19(17)25/h11-13,15-18H,5-10H2,1-4H3,(H,27,28)/t13-,15+,16+,17+,18-,22-,23+,24-/m0/s1

InChIKey

FEPCMSPFPMPWJK-OLPJDRRASA-N

Compound name

(1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-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]+	401.23226	189.7
[M+Na]+	423.21420	192.9
[M-H]-	399.21770	189.8
[M+NH4]+	418.25880	211.2
[M+K]+	439.18814	189.0
[M+H-H2O]+	383.22224	182.3
[M+HCOO]-	445.22318	188.3
[M+CH3COO]-	459.23883	195.9
[M+Na-2H]-	421.19965	191.0
[M]+	400.22443	188.8
[M]-	400.22553	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

189.7

[M+Na]+

423.21420

192.9

[M-H]-

399.21770

189.8

[M+NH4]+

418.25880

211.2

[M+K]+

439.18814

189.0

[M+H-H2O]+

383.22224

182.3

[M+HCOO]-

445.22318

188.3

[M+CH3COO]-

459.23883

195.9

[M+Na-2H]-

421.19965

191.0

[M]+

400.22443

188.8

[M]-

400.22553

188.8

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

Maleopimaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe