CID 6432874

Diheptyl maleate

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-YPKPFQOOSA-N

Compound name

diheptyl (Z)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 349
Patents: 312.23007 Da
Monoisotopic Mass: 6.0
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	182.2
[M+Na]+	335.21929	185.0
[M-H]-	311.22279	180.5
[M+NH4]+	330.26389	197.0
[M+K]+	351.19323	182.7
[M+H-H2O]+	295.22733	175.4
[M+HCOO]-	357.22827	201.7
[M+CH3COO]-	371.24392	208.0
[M+Na-2H]-	333.20474	180.6
[M]+	312.22952	190.3
[M]-	312.23062	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe