CID 155898864

Cis-cx-minch

Structural Information

Molecular Formula
C17H28O6
SMILES
CC(CCCC(=O)O)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI
InChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1
InChIKey
HGYNPCSGHWFMTB-KFTPUPIBSA-N
Compound name
(1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1886 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19588 179.3
[M+Na]+ 351.17782 179.8
[M-H]- 327.18132 177.9
[M+NH4]+ 346.22242 191.1
[M+K]+ 367.15176 178.5
[M+H-H2O]+ 311.18586 172.7
[M+HCOO]- 373.18680 191.7
[M+CH3COO]- 387.20245 205.5
[M+Na-2H]- 349.16327 174.3
[M]+ 328.18805 178.5
[M]- 328.18915 178.5
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.