CID 73852568

Fumaropimaric acid

Structural Information

Molecular Formula
C24H34O6
SMILES
CC(C)C1=C[C@@]23CC[C@@H]4[C@@]([C@H]2C[C@@H]1[C@H]([C@@H]3C(=O)O)C(=O)O)(CCC[C@@]4(C)C(=O)O)C
InChI
InChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/t13-,15+,16+,17+,18+,22-,23+,24-/m0/s1
InChIKey
PXYRCOIAFZBLBN-HQJFNQTASA-N
Compound name
(1S,4R,5R,9R,10R,12R,13R,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

138
Patents

418.23553 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.242806 199.3
[M+Na]+ 441.224748 199.9
[M-H]- 417.228254 192.9
[M+NH4]+ 436.269353 217.7
[M+K]+ 457.198688 196.9
[M+H-H2O]+ 401.232790 193.6
[M+HCOO]- 463.233731 193.7
[M+CH3COO]- 477.249381 230.1
[M+Na-2H]- 439.210196 200.6
[M]+ 418.23498142 197.3
[M]- 418.23607858 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.