CID 5327596

Bdbm1228

Structural Information

Molecular Formula
C52H59N7O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)CNC(=O)CCC5=NC6=CC=CC=C6N5)O)NC(=O)OCC7=CC=CC=C7
InChI
InChI=1S/C52H59N7O7/c1-52(2,3)48(59-51(65)66-32-36-16-8-5-9-17-36)50(64)57-41(28-33-14-6-4-7-15-33)47(62)46(49(63)58-45-38-19-11-10-18-37(38)29-42(45)60)54-31-35-24-22-34(23-25-35)30-53-44(61)27-26-43-55-39-20-12-13-21-40(39)56-43/h4-25,41-42,45-48,54,60,62H,26-32H2,1-3H3,(H,53,61)(H,55,56)(H,57,64)(H,58,63)(H,59,65)/t41-,42+,45-,46+,47+,48+/m0/s1
InChIKey
WLPYQKOORKCFAL-GTILRSHLSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-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

1
References

0
Patents

893.4476 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.45488 277.2
[M+Na]+ 916.43682 285.6
[M-H]- 892.44032 281.6
[M+NH4]+ 911.48142 282.7
[M+K]+ 932.41076 281.5
[M+H-H2O]+ 876.44486 253.1
[M+HCOO]- 938.44580 283.0
[M+CH3COO]- 952.46145 285.5
[M+Na-2H]- 914.42227 299.1
[M]+ 893.44705 323.0
[M]- 893.44815 323.0
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.