CID 510547

Butyl (2s)-2-[[4-[6-[[5-[[(1s)-1-benzyl-2-butoxy-2-oxo-ethyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]hexylcarbamoyl]-1h-imidazole-5-carbonyl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C42H54N8O8
SMILES
CCCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCCCNC(=O)C3=C(N=CN3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OCCCC
InChI
InChI=1S/C42H54N8O8/c1-3-5-23-57-41(55)31(25-29-17-11-9-12-18-29)49-39(53)35-33(45-27-47-35)37(51)43-21-15-7-8-16-22-44-38(52)34-36(48-28-46-34)40(54)50-32(42(56)58-24-6-4-2)26-30-19-13-10-14-20-30/h9-14,17-20,27-28,31-32H,3-8,15-16,21-26H2,1-2H3,(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,49,53)(H,50,54)/t31-,32-/m0/s1
InChIKey
LWWGWPLLLIEILW-ACHIHNKUSA-N
Compound name
butyl (2S)-2-[[5-[6-[[4-[[(2S)-1-butoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]hexylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.40643 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.41371 266.7
[M+Na]+ 821.39565 271.2
[M-H]- 797.39915 265.6
[M+NH4]+ 816.44025 268.9
[M+K]+ 837.36959 264.4
[M+H-H2O]+ 781.40369 242.4
[M+HCOO]- 843.40463 269.5
[M+CH3COO]- 857.42028 296.9
[M+Na-2H]- 819.38110 279.6
[M]+ 798.40588 299.9
[M]- 798.40698 299.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.