CID 510532

Butyl (2s)-2-{[4-(n-{2-[(5-{n-[(1s)-1-(butoxycarbonyl)-2-methylbutyl]carbamoyl}imidazol-4-yl)carbonylamino]ethyl}carbamoyl)imidazol-5-yl]carbonylamino}-3-methylpentanoate

Structural Information

Molecular Formula
C32H50N8O8
SMILES
CCCCOC(=O)[C@H]([C@@H](C)CC)NC(=O)C1=C(NC=N1)C(=O)NCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)OCCCC
InChI
InChI=1S/C32H50N8O8/c1-7-11-15-47-31(45)21(19(5)9-3)39-29(43)25-23(35-17-37-25)27(41)33-13-14-34-28(42)24-26(38-18-36-24)30(44)40-22(20(6)10-4)32(46)48-16-12-8-2/h17-22H,7-16H2,1-6H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)/t19-,20-,21-,22-/m0/s1
InChIKey
XPLKHPHPQYWGFO-CMOCDZPBSA-N
Compound name
butyl (2S,3S)-2-[[5-[2-[[4-[[(2S,3S)-1-butoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3752 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.38248 250.2
[M+Na]+ 697.36442 251.6
[M-H]- 673.36792 248.3
[M+NH4]+ 692.40902 251.3
[M+K]+ 713.33836 246.2
[M+H-H2O]+ 657.37246 228.2
[M+HCOO]- 719.37340 252.3
[M+CH3COO]- 733.38905 279.3
[M+Na-2H]- 695.34987 263.7
[M]+ 674.37465 278.8
[M]- 674.37575 278.8
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.