CID 461987

Bdbm217

Structural Information

Molecular Formula
C45H51N7O8
SMILES
CC(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C45H51N7O8/c1-29(2)41(50-45(58)60-28-32-14-8-5-9-15-32)44(57)51-52(26-31-18-21-34(59-3)22-19-31)27-39(53)37(24-30-12-6-4-7-13-30)48-43(56)38(25-40(46)54)49-42(55)36-23-20-33-16-10-11-17-35(33)47-36/h4-23,29,37-39,41,53H,24-28H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t37-,38-,39-,41-/m0/s1
InChIKey
KJHOFIHBRJXADK-MJSJRNKMSA-N
Compound name
benzyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

817.3799 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.38718 277.2
[M+Na]+ 840.36912 281.6
[M-H]- 816.37262 281.6
[M+NH4]+ 835.41372 281.7
[M+K]+ 856.34306 272.6
[M+H-H2O]+ 800.37716 253.3
[M+HCOO]- 862.37810 282.1
[M+CH3COO]- 876.39375 314.0
[M+Na-2H]- 838.35457 309.9
[M]+ 817.37935 325.8
[M]- 817.38045 325.8
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.