CID 6440435

Schembl362473

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

1257
Patents

312.23007 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 181.6
[M+Na]+ 335.21929 187.2
[M+NH4]+ 330.26389 184.8
[M+K]+ 351.19323 181.5
[M-H]- 311.22279 177.3
[M+Na-2H]- 333.20474 179.5
[M]+ 312.22952 180.5
[M]- 312.23062 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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