CID 169212

Dodecanoic acid, ester with 1,2,3-propanetriol diacetate

Structural Information

Molecular Formula
C19H34O6
SMILES
CCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(22)24-15-18(25-17(3)21)14-23-16(2)20/h18H,4-15H2,1-3H3
InChIKey
NBMAHNZMRSQCPG-UHFFFAOYSA-N
Compound name
2,3-diacetyloxypropyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

503
Patents

358.23553 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.24281 192.0
[M+Na]+ 381.22475 193.8
[M-H]- 357.22825 190.2
[M+NH4]+ 376.26935 203.7
[M+K]+ 397.19869 193.4
[M+H-H2O]+ 341.23279 184.9
[M+HCOO]- 403.23373 205.1
[M+CH3COO]- 417.24938 216.5
[M+Na-2H]- 379.21020 187.7
[M]+ 358.23498 202.1
[M]- 358.23608 202.1
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