CID 447366

Chembl264763

Structural Information

Molecular Formula
C37H43N5O11
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)/t26-,27-,28-,29-,32+/m0/s1
InChIKey
VXCNHQRMEWBANV-YCTJGOQLSA-N
Compound name
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.2959 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.30318 259.5
[M+Na]+ 756.28512 260.5
[M-H]- 732.28862 264.2
[M+NH4]+ 751.32972 262.8
[M+K]+ 772.25906 254.3
[M+H-H2O]+ 716.29316 236.2
[M+HCOO]- 778.29410 263.6
[M+CH3COO]- 792.30975 290.9
[M+Na-2H]- 754.27057 292.7
[M]+ 733.29535 298.9
[M]- 733.29645 298.9
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.