CID 510528

Butyl (2s)-2-[[4-[2-[[5-[[(1s)-1-butoxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]-ethyl-amino]ethyl-ethyl-carbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C34H54N8O8
SMILES
CCCCOC(=O)[C@H](C(C)C)NC(=O)C1=C(NC=N1)C(=O)N(CC)CCN(CC)C(=O)C2=C(N=CN2)C(=O)N[C@@H](C(C)C)C(=O)OCCCC
InChI
InChI=1S/C34H54N8O8/c1-9-13-17-49-33(47)23(21(5)6)39-29(43)25-27(37-19-35-25)31(45)41(11-3)15-16-42(12-4)32(46)28-26(36-20-38-28)30(44)40-24(22(7)8)34(48)50-18-14-10-2/h19-24H,9-18H2,1-8H3,(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t23-,24-/m0/s1
InChIKey
WVJHCMIIZHDAKB-ZEQRLZLVSA-N
Compound name
butyl (2S)-2-[[5-[2-[[4-[[(2S)-1-butoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]-ethylamino]ethyl-ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.40643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.41371 255.4
[M+Na]+ 725.39565 257.1
[M-H]- 701.39915 268.4
[M+NH4]+ 720.44025 273.1
[M+K]+ 741.36959 249.5
[M+H-H2O]+ 685.40369 233.5
[M+HCOO]- 747.40463 240.0
[M+CH3COO]- 761.42028 289.2
[M+Na-2H]- 723.38110 271.1
[M]+ 702.40588 289.2
[M]- 702.40698 289.2
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.