CID 510554

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

Structural Information

Molecular Formula
C42H46N8O8
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCC3=CC(=CC=C3)CNC(=O)C4=C(N=CN4)C(=O)N[C@@H](C(C)C)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H46N8O8/c1-25(2)31(41(55)57-21-27-12-7-5-8-13-27)49-39(53)35-33(45-23-47-35)37(51)43-19-29-16-11-17-30(18-29)20-44-38(52)34-36(48-24-46-34)40(54)50-32(26(3)4)42(56)58-22-28-14-9-6-10-15-28/h5-18,23-26,31-32H,19-22H2,1-4H3,(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,49,53)(H,50,54)/t31-,32-/m0/s1
InChIKey
LKXUNOGKMSIDON-ACHIHNKUSA-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]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.3439 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.35118 259.4
[M+Na]+ 813.33312 265.3
[M-H]- 789.33662 261.5
[M+NH4]+ 808.37772 263.2
[M+K]+ 829.30706 257.6
[M+H-H2O]+ 773.34116 234.5
[M+HCOO]- 835.34210 263.9
[M+CH3COO]- 849.35775 296.6
[M+Na-2H]- 811.31857 275.1
[M]+ 790.34335 301.6
[M]- 790.34445 301.6
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.