CID 54104349

(2r)-2-{[(benzyloxy)carbonyl]amino}-3-cyclopropylpropanoic acid

Structural Information

Molecular Formula
C14H17NO4
SMILES
C1CC1C[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO4/c16-13(17)12(8-10-6-7-10)15-14(18)19-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,18)(H,16,17)/t12-/m1/s1
InChIKey
NCRLSXDXLQPBEU-GFCCVEGCSA-N
Compound name
(2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

263.11575 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12303 156.0
[M+Na]+ 286.10497 161.6
[M-H]- 262.10847 161.6
[M+NH4]+ 281.14957 166.4
[M+K]+ 302.07891 158.6
[M+H-H2O]+ 246.11301 148.9
[M+HCOO]- 308.11395 177.4
[M+CH3COO]- 322.12960 197.7
[M+Na-2H]- 284.09042 158.7
[M]+ 263.11520 158.7
[M]- 263.11630 158.7
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