CID 467971

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

Structural Information

Molecular Formula
C34H49N9O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NNN=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C34H49N9O7/c1-33(2,3)26(36-31(47)49-7)29(45)35-24(18-21-12-10-9-11-13-21)25(44)20-43(40-30(46)27(34(4,5)6)37-32(48)50-8)19-22-14-16-23(17-15-22)28-38-41-42-39-28/h9-17,24-27,44H,18-20H2,1-8H3,(H,35,45)(H,36,47)(H,37,48)(H,40,46)(H,38,39,41,42)/t24-,25-,26+,27+/m0/s1
InChIKey
BFVVFZOHJSGBTO-GWMMUDDPSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

695.3755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.38278 248.0
[M+Na]+ 718.36472 251.6
[M-H]- 694.36822 246.2
[M+NH4]+ 713.40932 249.8
[M+K]+ 734.33866 241.6
[M+H-H2O]+ 678.37276 224.2
[M+HCOO]- 740.37370 250.9
[M+CH3COO]- 754.38935 285.8
[M+Na-2H]- 716.35017 266.5
[M]+ 695.37495 281.8
[M]- 695.37605 281.8
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.