CID 461036

161277-32-3

Structural Information

Molecular Formula
C44H52BrN7O6
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)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)Br
InChI
InChI=1S/C44H52BrN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/t35-,37-,38-,39+,40+/m0/s1
InChIKey
ZPLNKSVNSSPDBX-BMYMHALSSA-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-bromophenyl)methylamino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

853.3162 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.32348 274.1
[M+Na]+ 876.30542 279.6
[M-H]- 852.30892 277.9
[M+NH4]+ 871.35002 278.5
[M+K]+ 892.27936 272.5
[M+H-H2O]+ 836.31346 251.5
[M+HCOO]- 898.31440 279.0
[M+CH3COO]- 912.33005 302.1
[M+Na-2H]- 874.29087 298.7
[M]+ 853.31565 319.0
[M]- 853.31675 319.0
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.