CID 6440435

70445-23-7

Structural Information

Molecular Formula
C18H32O4
SMILES
C(CCCCCCCC(=O)O)CCCCCC/C=C/C(=O)O
InChI
InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22)/b15-13+
InChIKey
YDPSQMGOAILWPE-FYWRMAATSA-N
Compound name
(E)-octadec-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1697
Patents

312.23007 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.237346 182.6
[M+Na]+ 335.219288 184.3
[M-H]- 311.222794 177.9
[M+NH4]+ 330.263893 195.7
[M+K]+ 351.193228 180.3
[M+H-H2O]+ 295.227330 176.1
[M+HCOO]- 357.228271 199.0
[M+CH3COO]- 371.243921 204.3
[M+Na-2H]- 333.204736 179.9
[M]+ 312.22952142 186.9
[M]- 312.23061858 186.9
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.