CID 3085966

1,4,4-cyclopentanetricarboxylic acid, 2-oxo-3-hexyl-, trimethyl ester

Structural Information

Molecular Formula
C17H26O7
SMILES
CCCCCC[C@@H]1C(=O)[C@H](CC1(C(=O)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H26O7/c1-5-6-7-8-9-12-13(18)11(14(19)22-2)10-17(12,15(20)23-3)16(21)24-4/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKey
GJPJKGDSKASGLS-NWDGAFQWSA-N
Compound name
trimethyl (3S,5S)-5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.16785 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17513 176.1
[M+Na]+ 365.15707 181.6
[M-H]- 341.16057 179.0
[M+NH4]+ 360.20167 193.4
[M+K]+ 381.13101 181.6
[M+H-H2O]+ 325.16511 171.7
[M+HCOO]- 387.16605 195.1
[M+CH3COO]- 401.18170 210.8
[M+Na-2H]- 363.14252 173.1
[M]+ 342.16730 183.6
[M]- 342.16840 183.6
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.