CID 510542

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

Structural Information

Molecular Formula
C31H48N8O8
SMILES
CCCCOC(=O)[C@H](C(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H](C(C)C)C(=O)OCCCC
InChI
InChI=1S/C31H48N8O8/c1-7-9-14-46-30(44)20(18(3)4)38-28(42)24-22(34-16-36-24)26(40)32-12-11-13-33-27(41)23-25(37-17-35-23)29(43)39-21(19(5)6)31(45)47-15-10-8-2/h16-21H,7-15H2,1-6H3,(H,32,40)(H,33,41)(H,34,36)(H,35,37)(H,38,42)(H,39,43)/t20-,21-/m0/s1
InChIKey
NPVMPKQBRGEPDV-SFTDATJTSA-N
Compound name
butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3595 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.36678 247.3
[M+Na]+ 683.34872 248.7
[M-H]- 659.35222 245.4
[M+NH4]+ 678.39332 248.4
[M+K]+ 699.32266 243.4
[M+H-H2O]+ 643.35676 225.4
[M+HCOO]- 705.35770 249.4
[M+CH3COO]- 719.37335 276.7
[M+Na-2H]- 681.33417 260.7
[M]+ 660.35895 275.9
[M]- 660.36005 275.9
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.