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

literature stripe

Patent stripe

patents stripe