CID 5496051

Butyl (2s)-2-[[4-[2-[[5-[[(1s)-2-butoxy-1-methyl-2-oxo-ethyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]ethylcarbamoyl]-1h-imidazole-5-carbonyl]amino]propanoate

Structural Information

Molecular Formula
C26H38N8O8
SMILES
CCCCOC(=O)[C@H](C)NC(=O)C1=C(NC=N1)C(=O)NCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C26H38N8O8/c1-5-7-11-41-25(39)15(3)33-23(37)19-17(29-13-31-19)21(35)27-9-10-28-22(36)18-20(32-14-30-18)24(38)34-16(4)26(40)42-12-8-6-2/h13-16H,5-12H2,1-4H3,(H,27,35)(H,28,36)(H,29,31)(H,30,32)(H,33,37)(H,34,38)/t15-,16-/m0/s1
InChIKey
JBRYUFZPCQPBOJ-HOTGVXAUSA-N
Compound name
butyl (2S)-2-[[5-[2-[[4-[[(2S)-1-butoxy-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.28125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28853 232.5
[M+Na]+ 613.27047 228.9
[M-H]- 589.27397 232.7
[M+NH4]+ 608.31507 230.4
[M+K]+ 629.24441 230.0
[M+H-H2O]+ 573.27851 221.6
[M+HCOO]- 635.27945 247.0
[M+CH3COO]- 649.29510 261.9
[M+Na-2H]- 611.25592 243.9
[M]+ 590.28070 236.3
[M]- 590.28180 236.3
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.