CID 2761567

270596-39-9

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)Cl)CC(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
APXVJJBVNYZEDD-LBPRGKRZSA-N
Compound name
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

313.1081 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11538 171.4
[M+Na]+ 336.09732 180.4
[M+NH4]+ 331.14192 176.6
[M+K]+ 352.07126 176.6
[M-H]- 312.10082 170.5
[M+Na-2H]- 334.08277 174.4
[M]+ 313.10755 172.4
[M]- 313.10865 172.4
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