CID 3015303

Didodecyl glutarate

Structural Information

Molecular Formula
C29H56O4
SMILES
CCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C29H56O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKey
CSWBDZQGMLFXJL-UHFFFAOYSA-N
Compound name
didodecyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

468.41785 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.425126 230.8
[M+Na]+ 491.407068 237.5
[M-H]- 467.410574 217.4
[M+NH4]+ 486.451673 232.8
[M+K]+ 507.381008 235.7
[M+H-H2O]+ 451.415110 223.4
[M+HCOO]- 513.416051 239.3
[M+CH3COO]- 527.431701 241.5
[M+Na-2H]- 489.392516 217.9
[M]+ 468.41730142 232.0
[M]- 468.41839858 232.0
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

patents stripe