CID 6437040

2-pentenedioic acid, 4-(7-methoxy-3,7-dimethyloctylidene)-3-methyl-, (2z,4e)-

Structural Information

Molecular Formula
C17H28O5
SMILES
CC(CCCC(C)(C)OC)C/C=C(\C(=C/C(=O)O)\C)/C(=O)O
InChI
InChI=1S/C17H28O5/c1-12(7-6-10-17(3,4)22-5)8-9-14(16(20)21)13(2)11-15(18)19/h9,11-12H,6-8,10H2,1-5H3,(H,18,19)(H,20,21)/b13-11-,14-9+
InChIKey
ZGOJGQUEKNNWOG-KWDACRANSA-N
Compound name
(Z,4E)-4-(7-methoxy-3,7-dimethyloctylidene)-3-methylpent-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.19366 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.200936 176.9
[M+Na]+ 335.182878 179.3
[M-H]- 311.186384 173.2
[M+NH4]+ 330.227483 181.5
[M+K]+ 351.156818 177.6
[M+H-H2O]+ 295.190920 171.9
[M+HCOO]- 357.191861 189.7
[M+CH3COO]- 371.207511 204.8
[M+Na-2H]- 333.168326 172.5
[M]+ 312.19311142 179.2
[M]- 312.19420858 179.2
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.