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]+ 357.154406 178.7
[M+Na]+ 379.136348 180.6
[M-H]- 355.139854 178.0
[M+NH4]+ 374.180953 189.3
[M+K]+ 395.110288 180.7
[M+H-H2O]+ 339.144390 172.6
[M+HCOO]- 401.145331 191.7
[M+CH3COO]- 415.160981 208.4
[M+Na-2H]- 377.121796 176.5
[M]+ 356.14658142 181.1
[M]- 356.14767858 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.