CID 155898865

Cis-minch

Structural Information

Molecular Formula
C17H30O4
SMILES
CCCCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI
InChI=1S/C17H30O4/c1-3-4-8-13(2)9-7-12-21-17(20)15-11-6-5-10-14(15)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)/t13?,14-,15+/m0/s1
InChIKey
IGGVQTVKZINOGK-NOYMGPGASA-N
Compound name
cis-(1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.21442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.221696 175.9
[M+Na]+ 321.203638 177.0
[M-H]- 297.207144 176.0
[M+NH4]+ 316.248243 190.0
[M+K]+ 337.177578 175.4
[M+H-H2O]+ 281.211680 169.3
[M+HCOO]- 343.212621 190.2
[M+CH3COO]- 357.228271 203.4
[M+Na-2H]- 319.189086 172.1
[M]+ 298.21387142 175.4
[M]- 298.21496858 175.4
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.