CID 85132

Neopentyl glycol dipelargonate

Structural Information

Molecular Formula
C23H44O4
SMILES
CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC
InChI
InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3
InChIKey
AHSZBZTYLKTYJI-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-nonanoyloxypropyl) nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

897
Patents

384.32397 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.33125 205.8
[M+Na]+ 407.31319 206.6
[M-H]- 383.31669 203.4
[M+NH4]+ 402.35779 208.3
[M+K]+ 423.28713 204.2
[M+H-H2O]+ 367.32123 198.7
[M+HCOO]- 429.32217 216.4
[M+CH3COO]- 443.33782 224.6
[M+Na-2H]- 405.29864 202.5
[M]+ 384.32342 216.1
[M]- 384.32452 216.1
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