CID 3008155

2-(2-benzyloxycarbonylamino-3-phenyl-propionylamino)-3-hydroxy-butyric acid

Structural Information

Molecular Formula
C21H24N2O6
SMILES
C[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C21H24N2O6/c1-14(24)18(20(26)27)23-19(25)17(12-15-8-4-2-5-9-15)22-21(28)29-13-16-10-6-3-7-11-16/h2-11,14,17-18,24H,12-13H2,1H3,(H,22,28)(H,23,25)(H,26,27)/t14-,17+,18-/m0/s1
InChIKey
LOSOBOMQDAAZOK-QGTPRVQTSA-N
Compound name
(2S,3S)-3-hydroxy-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.16342 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17070 194.4
[M+Na]+ 423.15264 193.7
[M-H]- 399.15614 196.9
[M+NH4]+ 418.19724 201.6
[M+K]+ 439.12658 192.6
[M+H-H2O]+ 383.16068 185.2
[M+HCOO]- 445.16162 211.2
[M+CH3COO]- 459.17727 222.3
[M+Na-2H]- 421.13809 192.0
[M]+ 400.16287 193.2
[M]- 400.16397 193.2
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

No patent data available for this compound.