CID 443871

Schembl676870

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC(C)[C@H]1CCC[C@@H](C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H27NO3/c1-13(2)15-9-6-10-16(12-15)18(21)20-17(19(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17+/m0/s1
InChIKey
CZCVBLROPSHDRZ-YESZJQIVSA-N
Compound name
(2R)-3-phenyl-2-[[(1S,3S)-3-propan-2-ylcyclohexanecarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

317.1991 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.206376 178.3
[M+Na]+ 340.188318 178.6
[M-H]- 316.191824 181.7
[M+NH4]+ 335.232923 190.7
[M+K]+ 356.162258 176.0
[M+H-H2O]+ 300.196360 170.4
[M+HCOO]- 362.197301 193.2
[M+CH3COO]- 376.212951 209.2
[M+Na-2H]- 338.173766 175.2
[M]+ 317.19855142 173.0
[M]- 317.19964858 173.0
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