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

literature stripe

Patent stripe

patents stripe