CID 467981

1-[4-(pyridin-3-yl)-phenyl]-4(s)-hydroxy-5(s)-2,5-bis[n-(n-methoxycarbonyl-(l)-valyl)amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C36H48N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CN=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C36H48N6O7/c1-23(2)31(39-35(46)48-5)33(44)38-29(19-25-11-8-7-9-12-25)30(43)22-42(41-34(45)32(24(3)4)40-36(47)49-6)21-26-14-16-27(17-15-26)28-13-10-18-37-20-28/h7-18,20,23-24,29-32,43H,19,21-22H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t29-,30-,31-,32-/m0/s1
InChIKey
AIXWYKXGOHAHBM-YDPTYEFTSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

676.35846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.36574 259.7
[M+Na]+ 699.34768 250.9
[M-H]- 675.35118 265.0
[M+NH4]+ 694.39228 253.9
[M+K]+ 715.32162 254.7
[M+H-H2O]+ 659.35572 247.1
[M+HCOO]- 721.35666 272.9
[M+CH3COO]- 735.37231 288.6
[M+Na-2H]- 697.33313 252.0
[M]+ 676.35791 261.0
[M]- 676.35901 261.0
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.