CID 6365368

Fumaric acid, diheptyl ester

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCCCOC(=O)/C=C/C(=O)OCCCCCCC
InChI
InChI=1S/C18H32O4/c1-3-5-7-9-11-15-21-17(19)13-14-18(20)22-16-12-10-8-6-4-2/h13-14H,3-12,15-16H2,1-2H3/b14-13+
InChIKey
KUUZQLFCCOGXKQ-BUHFOSPRSA-N
Compound name
diheptyl (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

465
Patents

312.23007 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.237346 182.2
[M+Na]+ 335.219288 185.0
[M-H]- 311.222794 180.5
[M+NH4]+ 330.263893 197.0
[M+K]+ 351.193228 182.7
[M+H-H2O]+ 295.227330 175.4
[M+HCOO]- 357.228271 201.7
[M+CH3COO]- 371.243921 208.0
[M+Na-2H]- 333.204736 180.6
[M]+ 312.22952142 190.3
[M]- 312.23061858 190.3
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.