CID 510527

Chembl2392605

Structural Information

Molecular Formula
C42H54N8O8
SMILES
CCN(CCN(CC)C(=O)C1=C(N=CN1)C(=O)N[C@@H](CC(C)C)C(=O)OCC2=CC=CC=C2)C(=O)C3=C(N=CN3)C(=O)N[C@@H](CC(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H54N8O8/c1-7-49(39(53)35-33(43-25-45-35)37(51)47-31(21-27(3)4)41(55)57-23-29-15-11-9-12-16-29)19-20-50(8-2)40(54)36-34(44-26-46-36)38(52)48-32(22-28(5)6)42(56)58-24-30-17-13-10-14-18-30/h9-18,25-28,31-32H,7-8,19-24H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,52)/t31-,32-/m0/s1
InChIKey
WMOPZIBLFAFMQU-ACHIHNKUSA-N
Compound name
benzyl (2S)-2-[[5-[ethyl-[2-[ethyl-[4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

798.40643 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.41371 265.7
[M+Na]+ 821.39565 270.2
[M-H]- 797.39915 268.4
[M+NH4]+ 816.44025 269.2
[M+K]+ 837.36959 261.2
[M+H-H2O]+ 781.40369 241.4
[M+HCOO]- 843.40463 269.8
[M+CH3COO]- 857.42028 302.8
[M+Na-2H]- 819.38110 282.5
[M]+ 798.40588 308.4
[M]- 798.40698 308.4
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.