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
(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]+ 299.22170 175.9
[M+Na]+ 321.20364 177.0
[M-H]- 297.20714 176.0
[M+NH4]+ 316.24824 190.0
[M+K]+ 337.17758 175.4
[M+H-H2O]+ 281.21168 169.3
[M+HCOO]- 343.21262 190.2
[M+CH3COO]- 357.22827 203.4
[M+Na-2H]- 319.18909 172.1
[M]+ 298.21387 175.4
[M]- 298.21497 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.