CID 3034845

Dipropylene glycol, diheptanoate

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCCCC(=O)OC(C)COCC(C)OC(=O)CCCCCC
InChI
InChI=1S/C20H38O5/c1-5-7-9-11-13-19(21)24-17(3)15-23-16-18(4)25-20(22)14-12-10-8-6-2/h17-18H,5-16H2,1-4H3
InChIKey
ZSLIFBJQSGBWAD-UHFFFAOYSA-N
Compound name
1-(2-heptanoyloxypropoxy)propan-2-yl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2719 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.27918 196.0
[M+Na]+ 381.26112 197.1
[M-H]- 357.26462 194.0
[M+NH4]+ 376.30572 205.5
[M+K]+ 397.23506 196.5
[M+H-H2O]+ 341.26916 188.7
[M+HCOO]- 403.27010 206.7
[M+CH3COO]- 417.28575 218.9
[M+Na-2H]- 379.24657 190.9
[M]+ 358.27135 205.7
[M]- 358.27245 205.7
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

No patent data available for this compound.