CID 467982

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

Structural Information

Molecular Formula
C35H47N7O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NC=CN=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C35H47N7O7/c1-22(2)30(39-34(46)48-5)32(44)38-27(18-24-10-8-7-9-11-24)29(43)21-42(41-33(45)31(23(3)4)40-35(47)49-6)20-25-12-14-26(15-13-25)28-19-36-16-17-37-28/h7-17,19,22-23,27,29-31,43H,18,20-21H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t27-,29-,30-,31-/m0/s1
InChIKey
PONGGZMEAPZHTB-QBCKSJLUSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrazin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

677.3537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.36098 256.0
[M+Na]+ 700.34292 247.6
[M-H]- 676.34642 260.6
[M+NH4]+ 695.38752 249.0
[M+K]+ 716.31686 251.3
[M+H-H2O]+ 660.35096 243.1
[M+HCOO]- 722.35190 268.5
[M+CH3COO]- 736.36755 288.3
[M+Na-2H]- 698.32837 285.5
[M]+ 677.35315 257.6
[M]- 677.35425 257.6
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.