CID 155898868

Cis-oh-minch

Structural Information

Molecular Formula
C17H30O5
SMILES
CC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCC(C)O
InChI
InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
InChIKey
WPTRTTWYMWWUTQ-PFSRBDOWSA-N
Compound name
(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.20932 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.21660 178.7
[M+Na]+ 337.19854 179.0
[M-H]- 313.20204 177.3
[M+NH4]+ 332.24314 191.2
[M+K]+ 353.17248 177.7
[M+H-H2O]+ 297.20658 172.2
[M+HCOO]- 359.20752 190.6
[M+CH3COO]- 373.22317 204.1
[M+Na-2H]- 335.18399 173.3
[M]+ 314.20877 177.1
[M]- 314.20987 177.1
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.