CID 467956

198903-96-7

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)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C36H50N6O7S/c1-8-23(2)30(39-34(46)48-6)32(44)38-27(18-24-12-10-9-11-13-24)28(43)21-42(41-33(45)31(36(3,4)5)40-35(47)49-7)20-25-14-16-26(17-15-25)29-19-37-22-50-29/h9-17,19,22-23,27-28,30-31,43H,8,18,20-21H2,1-7H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t23-,27-,28-,30-,31+/m0/s1
InChIKey
ZQHIWOJIDTYSKQ-LCXJGUJVSA-N
Compound name
methyl N-[(2S,3S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 265.3
[M+Na]+ 733.33542 256.0
[M-H]- 709.33892 270.7
[M+NH4]+ 728.38002 260.8
[M+K]+ 749.30936 259.0
[M+H-H2O]+ 693.34346 254.7
[M+HCOO]- 755.34440 273.7
[M+CH3COO]- 769.36005 289.6
[M+Na-2H]- 731.32087 287.7
[M]+ 710.34565 269.7
[M]- 710.34675 269.7
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.