CID 475581

162739-23-3

Structural Information

Molecular Formula
C39H50N6O5S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NN(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C39H50N6O5S/c1-27(2)35(42-38(48)44(5)23-32-26-51-37(40-32)28(3)4)36(47)43-45(22-30-17-11-7-12-18-30)24-34(46)33(21-29-15-9-6-10-16-29)41-39(49)50-25-31-19-13-8-14-20-31/h6-20,26-28,33-35,46H,21-25H2,1-5H3,(H,41,49)(H,42,48)(H,43,47)/t33-,34-,35-/m0/s1
InChIKey
WQMJFTBFOVJEFK-IMKBVMFZSA-N
Compound name
benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

714.3563 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.36358 267.1
[M+Na]+ 737.34552 258.0
[M-H]- 713.34902 276.4
[M+NH4]+ 732.39012 262.5
[M+K]+ 753.31946 258.9
[M+H-H2O]+ 697.35356 254.9
[M+HCOO]- 759.35450 278.0
[M+CH3COO]- 773.37015 292.6
[M+Na-2H]- 735.33097 260.4
[M]+ 714.35575 270.5
[M]- 714.35685 270.5
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.