CID 510535

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

Structural Information

Molecular Formula
C36H42N8O8
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCCNC(=O)C3=C(N=CN3)C(=O)N[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C36H42N8O8/c1-21(2)25(35(49)51-17-23-11-7-5-8-12-23)43-33(47)29-27(39-19-41-29)31(45)37-15-16-38-32(46)28-30(42-20-40-28)34(48)44-26(22(3)4)36(50)52-18-24-13-9-6-10-14-24/h5-14,19-22,25-26H,15-18H2,1-4H3,(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,43,47)(H,44,48)/t25-,26-/m0/s1
InChIKey
CSNSOXAMHBCDPX-UIOOFZCWSA-N
Compound name
benzyl (2S)-3-methyl-2-[[5-[2-[[4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.31256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31984 249.2
[M+Na]+ 737.30178 253.4
[M-H]- 713.30528 249.7
[M+NH4]+ 732.34638 252.0
[M+K]+ 753.27572 247.0
[M+H-H2O]+ 697.30982 225.1
[M+HCOO]- 759.31076 252.9
[M+CH3COO]- 773.32641 283.5
[M+Na-2H]- 735.28723 263.5
[M]+ 714.31201 286.8
[M]- 714.31311 286.8
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.