CID 165342306

1-[3-(3-carboxy-1-oxopropoxy)-2,2-dimethylpropyl] 4-cyclohexene-1,2-dicarboxylate

Structural Information

Molecular Formula
C17H24O8
SMILES
CC(C)(COC(=O)CCC(=O)O)COC(=O)C1CC=CCC1C(=O)O
InChI
InChI=1S/C17H24O8/c1-17(2,9-24-14(20)8-7-13(18)19)10-25-16(23)12-6-4-3-5-11(12)15(21)22/h3-4,11-12H,5-10H2,1-2H3,(H,18,19)(H,21,22)
InChIKey
SGMGHMGSTOJPSB-UHFFFAOYSA-N
Compound name
6-[3-(3-carboxypropanoyloxy)-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.14713 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15441 178.7
[M+Na]+ 379.13635 180.6
[M-H]- 355.13985 178.0
[M+NH4]+ 374.18095 189.3
[M+K]+ 395.11029 180.7
[M+H-H2O]+ 339.14439 172.6
[M+HCOO]- 401.14533 191.7
[M+CH3COO]- 415.16098 208.4
[M+Na-2H]- 377.12180 176.5
[M]+ 356.14658 181.1
[M]- 356.14768 181.1
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.