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

1
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

literature stripe

Patent stripe

patents stripe