CID 3085371

2-cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, pentyl ester

Structural Information

Molecular Formula
C26H46O4
SMILES
CCCCCC[C@@H]1C=C[C@@H](C[C@H]1C(=O)O)CCCCCCCC(=O)OCCCCC
InChI
InChI=1S/C26H46O4/c1-3-5-7-12-16-23-19-18-22(21-24(23)26(28)29)15-11-9-8-10-13-17-25(27)30-20-14-6-4-2/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/t22-,23+,24+/m0/s1
InChIKey
CBZKMOXXYARXFZ-RBZQAINGSA-N
Compound name
(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.3396 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.34688 213.8
[M+Na]+ 445.32882 213.1
[M-H]- 421.33232 212.7
[M+NH4]+ 440.37342 223.1
[M+K]+ 461.30276 208.7
[M+H-H2O]+ 405.33686 205.4
[M+HCOO]- 467.33780 227.4
[M+CH3COO]- 481.35345 229.9
[M+Na-2H]- 443.31427 206.8
[M]+ 422.33905 218.9
[M]- 422.34015 218.9
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.