CID 461967

Bdbm214

Structural Information

Molecular Formula
C39H47N7O8
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)OC
InChI
InChI=1S/C39H47N7O8/c1-24(2)35(44-39(52)54-4)38(51)45-46(22-26-14-17-28(53-3)18-15-26)23-33(47)31(20-25-10-6-5-7-11-25)42-37(50)32(21-34(40)48)43-36(49)30-19-16-27-12-8-9-13-29(27)41-30/h5-19,24,31-33,35,47H,20-23H2,1-4H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1
InChIKey
FRIPPNBCKDHEHW-TUCRWICHSA-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-[(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

741.34863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.35591 266.5
[M+Na]+ 764.33785 269.6
[M-H]- 740.34135 269.8
[M+NH4]+ 759.38245 270.3
[M+K]+ 780.31179 261.5
[M+H-H2O]+ 724.34589 243.8
[M+HCOO]- 786.34683 271.0
[M+CH3COO]- 800.36248 303.1
[M+Na-2H]- 762.32330 299.0
[M]+ 741.34808 311.7
[M]- 741.34918 311.7
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.