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
1
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]+ 313.20094 176.9
[M+Na]+ 335.18288 179.3
[M-H]- 311.18638 173.2
[M+NH4]+ 330.22748 181.5
[M+K]+ 351.15682 177.6
[M+H-H2O]+ 295.19092 171.9
[M+HCOO]- 357.19186 189.7
[M+CH3COO]- 371.20751 204.8
[M+Na-2H]- 333.16833 172.5
[M]+ 312.19311 179.2
[M]- 312.19421 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.