CID 6507

Tributyl citrate

Structural Information

Molecular Formula
C18H32O7
SMILES
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
InChI
InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
InChIKey
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
Compound name
tributyl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

51764
Patents

360.2148 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.22208 188.8
[M+Na]+ 383.20402 191.0
[M-H]- 359.20752 187.6
[M+NH4]+ 378.24862 196.1
[M+K]+ 399.17796 190.7
[M+H-H2O]+ 343.21206 182.4
[M+HCOO]- 405.21300 201.2
[M+CH3COO]- 419.22865 212.6
[M+Na-2H]- 381.18947 187.0
[M]+ 360.21425 192.6
[M]- 360.21535 192.6
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