CID 510544

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

Structural Information

Molecular Formula
C27H40N8O8
SMILES
CCOC(=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)OCC
InChI
InChI=1S/C27H40N8O8/c1-7-42-26(40)16(14(3)4)34-24(38)20-18(30-12-32-20)22(36)28-10-9-11-29-23(37)19-21(33-13-31-19)25(39)35-17(15(5)6)27(41)43-8-2/h12-17H,7-11H2,1-6H3,(H,28,36)(H,29,37)(H,30,32)(H,31,33)(H,34,38)(H,35,39)/t16-,17-/m0/s1
InChIKey
SHKUFRPKULGHDF-IRXDYDNUSA-N
Compound name
ethyl (2S)-2-[[5-[3-[[4-[[(2S)-1-ethoxy-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

604.29694 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30422 235.6
[M+Na]+ 627.28616 236.9
[M-H]- 603.28966 233.7
[M+NH4]+ 622.33076 236.8
[M+K]+ 643.26010 232.3
[M+H-H2O]+ 587.29420 214.0
[M+HCOO]- 649.29514 238.1
[M+CH3COO]- 663.31079 266.3
[M+Na-2H]- 625.27161 248.7
[M]+ 604.29639 264.1
[M]- 604.29749 264.1
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.