CID 119710

Ditridecyl dodecanedioate

Structural Information

Molecular Formula

C₃₈H₇₄O₄

SMILES

CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCC

InChI

InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-19-23-27-31-35-41-37(39)33-29-25-21-17-18-22-26-30-34-38(40)42-36-32-28-24-20-16-14-12-10-8-6-4-2/h3-36H2,1-2H3

InChIKey

XEEGJDISKZUVQO-UHFFFAOYSA-N

Compound name

ditridecyl dodecanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 594.5587 Da
Monoisotopic Mass: 16.1
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]+	595.565976	262.5
[M+Na]+	617.547918	267.7
[M-H]-	593.551424	245.7
[M+NH4]+	612.592523	264.3
[M+K]+	633.521858	269.6
[M+H-H2O]+	577.555960	262.8
[M+HCOO]-	639.556901	267.5
[M+CH3COO]-	653.572551	266.7
[M+Na-2H]-	615.533366	245.7
[M]+	594.55815142	263.1
[M]-	594.55924858	263.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe