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

0
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

No patent data available for this compound.