CID 5496052

Butyl (2s)-2-[[4-[3-[[5-[[(1s)-2-butoxy-1-methyl-2-oxo-ethyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]propylcarbamoyl]-1h-imidazole-5-carbonyl]amino]propanoate

Structural Information

Molecular Formula
C27H40N8O8
SMILES
CCCCOC(=O)[C@H](C)NC(=O)C1=C(NC=N1)C(=O)NCCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C27H40N8O8/c1-5-7-12-42-26(40)16(3)34-24(38)20-18(30-14-32-20)22(36)28-10-9-11-29-23(37)19-21(33-15-31-19)25(39)35-17(4)27(41)43-13-8-6-2/h14-17H,5-13H2,1-4H3,(H,28,36)(H,29,37)(H,30,32)(H,31,33)(H,34,38)(H,35,39)/t16-,17-/m0/s1
InChIKey
CLLDTFVFJFMMAM-IRXDYDNUSA-N
Compound name
butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.29694 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30422 236.3
[M+Na]+ 627.28616 232.2
[M-H]- 603.28966 236.3
[M+NH4]+ 622.33076 233.6
[M+K]+ 643.26010 233.3
[M+H-H2O]+ 587.29420 225.3
[M+HCOO]- 649.29514 250.5
[M+CH3COO]- 663.31079 264.5
[M+Na-2H]- 625.27161 246.9
[M]+ 604.29639 259.7
[M]- 604.29749 259.7
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.