CID 23584443

Rel-(1r,3s)-3-(((phenylmethoxy)carbonyl)amino)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C15H19NO4
SMILES
C1C[C@H](C[C@H](C1)NC(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H19NO4/c17-14(18)12-7-4-8-13(9-12)16-15(19)20-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)/t12-,13+/m1/s1
InChIKey
LTEORMGXUMWZCU-OLZOCXBDSA-N
Compound name
(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

277.1314 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 163.3
[M+Na]+ 300.12062 165.8
[M-H]- 276.12412 167.3
[M+NH4]+ 295.16522 177.4
[M+K]+ 316.09456 163.6
[M+H-H2O]+ 260.12866 155.5
[M+HCOO]- 322.12960 181.7
[M+CH3COO]- 336.14525 196.8
[M+Na-2H]- 298.10607 164.8
[M]+ 277.13085 159.1
[M]- 277.13195 159.1
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

patents stripe