CID 486570

Benzyl n-[(1s)-1-benzyl-2-[[(2s)-2-[[(2s)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-propyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C37H40N4O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H40N4O7/c42-24-31(39-35(44)33(22-28-15-7-2-8-16-28)41-37(46)48-26-30-19-11-4-12-20-30)23-38-34(43)32(21-27-13-5-1-6-14-27)40-36(45)47-25-29-17-9-3-10-18-29/h1-20,31-33,42H,21-26H2,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t31-,32-,33-/m0/s1
InChIKey
HWCYYRXIPXGHBH-ZDCRTTOTSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2897 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29698 249.7
[M+Na]+ 675.27892 241.7
[M-H]- 651.28242 257.0
[M+NH4]+ 670.32352 244.7
[M+K]+ 691.25286 241.0
[M+H-H2O]+ 635.28696 235.8
[M+HCOO]- 697.28790 265.8
[M+CH3COO]- 711.30355 273.4
[M+Na-2H]- 673.26437 247.2
[M]+ 652.28915 248.4
[M]- 652.29025 248.4
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.