CID 16218812

Dtxsid80585042

Structural Information

Molecular Formula
C16H21NO4
SMILES
C1CCC(CC1)[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKey
CUSYTUPJAYLNFQ-AWEZNQCLSA-N
Compound name
(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

291.14706 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 168.1
[M+Na]+ 314.136278 168.9
[M-H]- 290.139784 171.6
[M+NH4]+ 309.180883 181.2
[M+K]+ 330.110218 167.0
[M+H-H2O]+ 274.144320 160.0
[M+HCOO]- 336.145261 185.2
[M+CH3COO]- 350.160911 199.5
[M+Na-2H]- 312.121726 168.5
[M]+ 291.14651142 163.2
[M]- 291.14760858 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe