CID 480064

((s)-1-{n'-benzyl-n'-[(2s,3s)-3-((s)-2-benzyloxycarbonylamino-3-methyl-butanoylamino)-2-hydroxy-4-phenyl-butyl]-hydrazinocarbonyl}-2-methyl-propyl)-carbamic acid, benzyl ester

Structural Information

Molecular Formula
C43H53N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C43H53N5O7/c1-30(2)38(45-42(52)54-28-34-21-13-7-14-22-34)40(50)44-36(25-32-17-9-5-10-18-32)37(49)27-48(26-33-19-11-6-12-20-33)47-41(51)39(31(3)4)46-43(53)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-39,49H,25-29H2,1-4H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t36-,37-,38-,39-/m0/s1
InChIKey
WVBXBQBNRBFSQX-GTKRZRNESA-N
Compound name
benzyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3945 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.40178 274.2
[M+Na]+ 774.38372 262.0
[M-H]- 750.38722 281.6
[M+NH4]+ 769.42832 265.4
[M+K]+ 790.35766 265.3
[M+H-H2O]+ 734.39176 260.4
[M+HCOO]- 796.39270 286.9
[M+CH3COO]- 810.40835 298.9
[M+Na-2H]- 772.36917 266.6
[M]+ 751.39395 273.9
[M]- 751.39505 273.9
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

No patent data available for this compound.