CID 510537

Ethyl (2s)-2-[[4-[2-[[5-[[(1s)-1-ethoxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]ethylcarbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C26H38N8O8
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H](C(C)C)C(=O)OCC
InChI
InChI=1S/C26H38N8O8/c1-7-41-25(39)15(13(3)4)33-23(37)19-17(29-11-31-19)21(35)27-9-10-28-22(36)18-20(32-12-30-18)24(38)34-16(14(5)6)26(40)42-8-2/h11-16H,7-10H2,1-6H3,(H,27,35)(H,28,36)(H,29,31)(H,30,32)(H,33,37)(H,34,38)/t15-,16-/m0/s1
InChIKey
CRDKXRJFZLWRAE-HOTGVXAUSA-N
Compound name
ethyl (2S)-2-[[5-[2-[[4-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.28125 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28853 232.6
[M+Na]+ 613.27047 234.0
[M-H]- 589.27397 230.7
[M+NH4]+ 608.31507 233.8
[M+K]+ 629.24441 229.5
[M+H-H2O]+ 573.27851 211.2
[M+HCOO]- 635.27945 235.2
[M+CH3COO]- 649.29510 263.7
[M+Na-2H]- 611.25592 245.7
[M]+ 590.28070 261.2
[M]- 590.28180 261.2
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.