CID 460240

161186-52-3

Structural Information

Molecular Formula
C45H54ClN7O6
SMILES
CC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C45H54ClN7O6/c1-28(2)37(41(55)48-26-36-49-33-18-12-13-19-34(33)50-36)52-42(56)38(47-25-30-20-22-32(46)23-21-30)39(54)35(24-29-14-8-6-9-15-29)51-43(57)40(45(3,4)5)53-44(58)59-27-31-16-10-7-11-17-31/h6-23,28,35,37-40,47,54H,24-27H2,1-5H3,(H,48,55)(H,49,50)(H,51,57)(H,52,56)(H,53,58)/t35-,37-,38+,39+,40+/m0/s1
InChIKey
IEDQYRTWHQBMRX-UREOVUFLSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-chlorophenyl)methylamino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

823.3824 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.38968 254.4
[M+Na]+ 846.37162 261.6
[M-H]- 822.37512 258.7
[M+NH4]+ 841.41622 259.7
[M+K]+ 862.34556 253.3
[M+H-H2O]+ 806.37966 230.9
[M+HCOO]- 868.38060 260.6
[M+CH3COO]- 882.39625 305.4
[M+Na-2H]- 844.35707 281.9
[M]+ 823.38185 302.0
[M]- 823.38295 302.0
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

patents stripe