CID 6437194

Neopentyl glycol oleate

Structural Information

Molecular Formula
C23H44O3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)CO
InChI
InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)26-21-23(2,3)20-24/h11-12,24H,4-10,13-21H2,1-3H3/b12-11-
InChIKey
VVEKMBGQZPFARL-QXMHVHEDSA-N
Compound name
(3-hydroxy-2,2-dimethylpropyl) (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

167
Patents

368.32904 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.33632 203.2
[M+Na]+ 391.31826 203.8
[M-H]- 367.32176 199.3
[M+NH4]+ 386.36286 201.2
[M+K]+ 407.29220 199.4
[M+H-H2O]+ 351.32630 196.3
[M+HCOO]- 413.32724 218.5
[M+CH3COO]- 427.34289 219.4
[M+Na-2H]- 389.30371 200.4
[M]+ 368.32849 210.7
[M]- 368.32959 210.7
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