CID 52921869

(r,z)-2-(hexadec-7-enyl)-3-itaconic acid

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCCCCC/C=C\CCCCCC[C@H](C(=C)C(=O)O)C(=O)O
InChI
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10-/t19-/m1/s1
InChIKey
BQGIGMHUCMNPDK-OEIFXAAASA-N
Compound name
(2R)-2-[(Z)-hexadec-7-enyl]-3-methylidenebutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.26135 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 195.0
[M+Na]+ 375.25057 195.4
[M-H]- 351.25407 189.9
[M+NH4]+ 370.29517 194.5
[M+K]+ 391.22451 191.0
[M+H-H2O]+ 335.25861 188.3
[M+HCOO]- 397.25955 198.0
[M+CH3COO]- 411.27520 214.0
[M+Na-2H]- 373.23602 188.3
[M]+ 352.26080 198.4
[M]- 352.26190 198.4
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.