CID 510541

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

Structural Information

Molecular Formula
C33H52N8O8
SMILES
CCCCOC(=O)[C@H](CC(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC(C)C)C(=O)OCCCC
InChI
InChI=1S/C33H52N8O8/c1-7-9-14-48-32(46)22(16-20(3)4)40-30(44)26-24(36-18-38-26)28(42)34-12-11-13-35-29(43)25-27(39-19-37-25)31(45)41-23(17-21(5)6)33(47)49-15-10-8-2/h18-23H,7-17H2,1-6H3,(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,40,44)(H,41,45)/t22-,23-/m0/s1
InChIKey
FHEYTSCYEJIEKI-GOTSBHOMSA-N
Compound name
butyl (2S)-2-[[5-[3-[[4-[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.3908 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.39808 253.1
[M+Na]+ 711.38002 254.5
[M-H]- 687.38352 251.2
[M+NH4]+ 706.42462 254.2
[M+K]+ 727.35396 249.0
[M+H-H2O]+ 671.38806 231.1
[M+HCOO]- 733.38900 255.1
[M+CH3COO]- 747.40465 281.9
[M+Na-2H]- 709.36547 266.7
[M]+ 688.39025 281.7
[M]- 688.39135 281.7
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.