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: 1551
Patents: 312.23007 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.23735	182.6
[M+Na]+	335.21929	184.3
[M-H]-	311.22279	177.9
[M+NH4]+	330.26389	195.7
[M+K]+	351.19323	180.3
[M+H-H2O]+	295.22733	176.1
[M+HCOO]-	357.22827	199.0
[M+CH3COO]-	371.24392	204.3
[M+Na-2H]-	333.20474	179.9
[M]+	312.22952	186.9
[M]-	312.23062	186.9

Literature stripe

literature stripe

Patent stripe

patents stripe