CID 82701

Neopentyl glycol dilaurate

Structural Information

Molecular Formula
C29H56O4
SMILES
CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3
InChIKey
AICVNPFGQRNUCD-UHFFFAOYSA-N
Compound name
(3-dodecanoyloxy-2,2-dimethylpropyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

229
Patents

468.41785 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.42513 226.4
[M+Na]+ 491.40707 232.9
[M-H]- 467.41057 215.7
[M+NH4]+ 486.45167 230.0
[M+K]+ 507.38101 232.5
[M+H-H2O]+ 451.41511 226.1
[M+HCOO]- 513.41605 235.9
[M+CH3COO]- 527.43170 241.9
[M+Na-2H]- 489.39252 214.2
[M]+ 468.41730 229.1
[M]- 468.41840 229.1
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

patents stripe