CID 471380

Benzyl n-[(1s)-3-amino-1-[[(1s,2s)-1-benzyl-3-[[(1s)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]amino]-2-hydroxy-3-oxo-propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C35H43N5O7
SMILES
CC(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C35H43N5O7/c1-35(2,3)40-32(44)27(20-24-15-9-5-10-16-24)38-33(45)30(42)26(19-23-13-7-4-8-14-23)37-31(43)28(21-29(36)41)39-34(46)47-22-25-17-11-6-12-18-25/h4-18,26-28,30,42H,19-22H2,1-3H3,(H2,36,41)(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t26-,27-,28-,30-/m0/s1
InChIKey
QQARDNXLIZGFLG-NUISNXNRSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.3162 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32348 249.5
[M+Na]+ 668.30542 241.0
[M-H]- 644.30892 254.0
[M+NH4]+ 663.35002 245.2
[M+K]+ 684.27936 243.0
[M+H-H2O]+ 628.31346 238.0
[M+HCOO]- 690.31440 262.8
[M+CH3COO]- 704.33005 278.4
[M+Na-2H]- 666.29087 244.4
[M]+ 645.31565 246.8
[M]- 645.31675 246.8
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.