CID 6505

Acetyl tributyl citrate

Structural Information

Molecular Formula
C20H34O8
SMILES
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
InChI
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
InChIKey
QZCLKYGREBVARF-UHFFFAOYSA-N
Compound name
tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

67
References

54776
Patents

402.22537 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.232646 200.0
[M+Na]+ 425.214588 208.3
[M-H]- 401.218094 200.1
[M+NH4]+ 420.259193 210.9
[M+K]+ 441.188528 204.1
[M+H-H2O]+ 385.222630 202.8
[M+HCOO]- 447.223571 210.3
[M+CH3COO]- 461.239221 222.3
[M+Na-2H]- 423.200036 192.6
[M]+ 402.22482142 203.7
[M]- 402.22591858 203.7
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