CID 467948

Chembl116165

Structural Information

Molecular Formula
C36H50N6O7S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CN=CS3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C36H50N6O7S/c1-35(2,3)29(39-33(46)48-7)31(44)38-26(18-23-12-10-9-11-13-23)27(43)21-42(41-32(45)30(36(4,5)6)40-34(47)49-8)20-24-14-16-25(17-15-24)28-19-37-22-50-28/h9-17,19,22,26-27,29-30,43H,18,20-21H2,1-8H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27-,29+,30+/m0/s1
InChIKey
QUDILHMWVMUYMR-BPYIEZMESA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

710.3462 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35348 263.0
[M+Na]+ 733.33542 254.4
[M-H]- 709.33892 268.7
[M+NH4]+ 728.38002 258.8
[M+K]+ 749.30936 257.6
[M+H-H2O]+ 693.34346 253.0
[M+HCOO]- 755.34440 271.0
[M+CH3COO]- 769.36005 288.5
[M+Na-2H]- 731.32087 282.7
[M]+ 710.34565 267.3
[M]- 710.34675 267.3
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.