CID 69285

Butanoic acid, 3-methyl-, 1,1',1''-(1,2,3-propanetriyl) ester

Structural Information

Molecular Formula
C18H32O6
SMILES
CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C18H32O6/c1-12(2)7-16(19)22-10-15(24-18(21)9-14(5)6)11-23-17(20)8-13(3)4/h12-15H,7-11H2,1-6H3
InChIKey
HZGMZSCMYSGJTL-UHFFFAOYSA-N
Compound name
2,3-bis(3-methylbutanoyloxy)propyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

98
Patents

344.21988 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22716 186.0
[M+Na]+ 367.20910 187.8
[M-H]- 343.21260 184.8
[M+NH4]+ 362.25370 203.5
[M+K]+ 383.18304 189.3
[M+H-H2O]+ 327.21714 179.8
[M+HCOO]- 389.21808 193.6
[M+CH3COO]- 403.23373 216.4
[M+Na-2H]- 365.19455 178.8
[M]+ 344.21933 193.9
[M]- 344.22043 193.9
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