CID 461989

Bdbm213

Structural Information

Molecular Formula
C35H47N7O7
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)OC
InChI
InChI=1S/C35H47N7O7/c1-21(2)19-42(41-34(47)31(22(3)4)40-35(48)49-5)20-29(43)27(17-23-11-7-6-8-12-23)38-33(46)28(18-30(36)44)39-32(45)26-16-15-24-13-9-10-14-25(24)37-26/h6-16,21-22,27-29,31,43H,17-20H2,1-5H3,(H2,36,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/t27-,28-,29-,31-/m0/s1
InChIKey
MWAWRNNBGQOTJY-KECWCRPSSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(2-methylpropyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.3537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.36098 256.9
[M+Na]+ 700.34292 258.8
[M-H]- 676.34642 259.7
[M+NH4]+ 695.38752 260.3
[M+K]+ 716.31686 251.4
[M+H-H2O]+ 660.35096 235.0
[M+HCOO]- 722.35190 261.2
[M+CH3COO]- 736.36755 293.5
[M+Na-2H]- 698.32837 289.9
[M]+ 677.35315 301.3
[M]- 677.35425 301.3
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.