CID 118753151

Unii-jwv15qh0ob

Structural Information

Molecular Formula
C36H50N6O5
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)N
InChI
InChI=1S/C36H50N6O5/c1-35(2,3)30(37)32(44)39-28(21-24-13-9-8-10-14-24)29(43)23-42(41-33(45)31(36(4,5)6)40-34(46)47-7)22-25-16-18-26(19-17-25)27-15-11-12-20-38-27/h8-20,28-31,43H,21-23,37H2,1-7H3,(H,39,44)(H,40,46)(H,41,45)/t28-,29-,30+,31+/m0/s1
InChIKey
CUXBSWCTEGIRQD-SYQUUIDJSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

646.3843 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.391576 252.3
[M+Na]+ 669.373518 245.3
[M-H]- 645.377024 257.6
[M+NH4]+ 664.418123 248.3
[M+K]+ 685.347458 247.0
[M+H-H2O]+ 629.381560 240.8
[M+HCOO]- 691.382501 264.3
[M+CH3COO]- 705.398151 283.0
[M+Na-2H]- 667.358966 249.2
[M]+ 646.38375142 251.5
[M]- 646.38484858 251.5
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

No patent data available for this compound.