CID 5496053

Butyl (2s)-2-[(4-{n-[(3-{[(5-{n-[(1s)-1-(butoxycarbonyl)ethyl]carbamoyl}imidazol-4-yl)carbonylamino]methyl}phenyl)methyl]carbamoyl}imidazol-5-yl)carbonylamino]propanoate

Structural Information

Molecular Formula
C32H42N8O8
SMILES
CCCCOC(=O)[C@H](C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC(=CC=C2)CNC(=O)C3=C(N=CN3)C(=O)N[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C32H42N8O8/c1-5-7-12-47-31(45)19(3)39-29(43)25-23(35-17-37-25)27(41)33-15-21-10-9-11-22(14-21)16-34-28(42)24-26(38-18-36-24)30(44)40-20(4)32(46)48-13-8-6-2/h9-11,14,17-20H,5-8,12-13,15-16H2,1-4H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t19-,20-/m0/s1
InChIKey
NNBJXUZXJXQXKL-PMACEKPBSA-N
Compound name
butyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-butoxy-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.31256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31984 245.9
[M+Na]+ 689.30178 249.1
[M-H]- 665.30528 243.8
[M+NH4]+ 684.34638 247.5
[M+K]+ 705.27572 243.6
[M+H-H2O]+ 649.30982 223.5
[M+HCOO]- 711.31076 248.6
[M+CH3COO]- 725.32641 276.1
[M+Na-2H]- 687.28723 258.1
[M]+ 666.31201 274.9
[M]- 666.31311 274.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.