CID 510555

Ethyl (2s)-2-[(4-{n-[(3-{[(5-{n-[(1s)-1-(ethoxycarbonyl)-2-methylpropyl]carbamoyl}imidazol-4-yl)carbonylamino]methyl}phenyl)methyl]carbamoyl}imidazol-5-yl)carbonylamino]-3-methylbutanoate

Structural Information

Molecular Formula
C32H42N8O8
SMILES
CCOC(=O)[C@H](C(C)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)C)C(=O)OCC
InChI
InChI=1S/C32H42N8O8/c1-7-47-31(45)21(17(3)4)39-29(43)25-23(35-15-37-25)27(41)33-13-19-10-9-11-20(12-19)14-34-28(42)24-26(38-16-36-24)30(44)40-22(18(5)6)32(46)48-8-2/h9-12,15-18,21-22H,7-8,13-14H2,1-6H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t21-,22-/m0/s1
InChIKey
AVOYSIYUIHYMJP-VXKWHMMOSA-N
Compound name
ethyl (2S)-2-[[5-[[3-[[[4-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.31256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31984 245.8
[M+Na]+ 689.30178 248.8
[M-H]- 665.30528 245.3
[M+NH4]+ 684.34638 247.9
[M+K]+ 705.27572 242.8
[M+H-H2O]+ 649.30982 223.1
[M+HCOO]- 711.31076 248.9
[M+CH3COO]- 725.32641 277.9
[M+Na-2H]- 687.28723 259.9
[M]+ 666.31201 279.3
[M]- 666.31311 279.3
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.