CID 510543

Benzyl (2s)-2-[[4-[3-[[5-[[(1s)-1-benzyloxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]propylcarbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C37H44N8O8
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCNC(=O)C3=C(N=CN3)C(=O)N[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H44N8O8/c1-22(2)26(36(50)52-18-24-12-7-5-8-13-24)44-34(48)30-28(40-20-42-30)32(46)38-16-11-17-39-33(47)29-31(43-21-41-29)35(49)45-27(23(3)4)37(51)53-19-25-14-9-6-10-15-25/h5-10,12-15,20-23,26-27H,11,16-19H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43)(H,44,48)(H,45,49)/t26-,27-/m0/s1
InChIKey
WXJHMBZIOLZEJQ-SVBPBHIXSA-N
Compound name
benzyl (2S)-3-methyl-2-[[5-[3-[[4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.3282 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.33548 252.0
[M+Na]+ 751.31742 256.2
[M-H]- 727.32092 252.6
[M+NH4]+ 746.36202 254.8
[M+K]+ 767.29136 249.7
[M+H-H2O]+ 711.32546 227.9
[M+HCOO]- 773.32640 255.7
[M+CH3COO]- 787.34205 286.0
[M+Na-2H]- 749.30287 266.5
[M]+ 728.32765 289.6
[M]- 728.32875 289.6
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.