CID 467959

Schembl6229

Structural Information

Molecular Formula
C36H50N6O7S
SMILES
CC[C@H](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)NC(=O)OCC)O)NC(=O)OC
InChI
InChI=1S/C36H50N6O7S/c1-7-24(5)32(40-35(46)48-6)33(44)38-28(18-25-12-10-9-11-13-25)29(43)21-42(41-34(45)31(23(3)4)39-36(47)49-8-2)20-26-14-16-27(17-15-26)30-19-37-22-50-30/h9-17,19,22-24,28-29,31-32,43H,7-8,18,20-21H2,1-6H3,(H,38,44)(H,39,47)(H,40,46)(H,41,45)/t24-,28-,29-,31-,32-/m0/s1
InChIKey
XHZYIPUWFQPXLB-OZBSPJRCSA-N
Compound name
methyl N-[(2S,3S)-1-[[(2S,3S)-4-[[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

710.3462 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35348 267.4
[M+Na]+ 733.33542 257.5
[M-H]- 709.33892 272.6
[M+NH4]+ 728.38002 262.6
[M+K]+ 749.30936 260.4
[M+H-H2O]+ 693.34346 256.2
[M+HCOO]- 755.34440 276.2
[M+CH3COO]- 769.36005 290.5
[M+Na-2H]- 731.32087 292.8
[M]+ 710.34565 271.7
[M]- 710.34675 271.7
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.