CID 461210

A-83962

Structural Information

Molecular Formula
C39H50N6O5S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C39H50N6O5S/c1-26(2)35(44-38(48)45(5)23-32-25-51-37(42-32)27(3)4)36(47)41-31(19-28-13-8-6-9-14-28)21-34(46)33(20-29-15-10-7-11-16-29)43-39(49)50-24-30-17-12-18-40-22-30/h6-18,22,25-27,31,33-35,46H,19-21,23-24H2,1-5H3,(H,41,47)(H,43,49)(H,44,48)/t31-,33-,34-,35-/m0/s1
InChIKey
HHYYXJPKARBJRW-OZFLXDGESA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

714.3563 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.36358 264.3
[M+Na]+ 737.34552 255.7
[M-H]- 713.34902 271.6
[M+NH4]+ 732.39012 258.2
[M+K]+ 753.31946 255.4
[M+H-H2O]+ 697.35356 252.4
[M+HCOO]- 759.35450 271.9
[M+CH3COO]- 773.37015 288.1
[M+Na-2H]- 735.33097 257.0
[M]+ 714.35575 267.2
[M]- 714.35685 267.2
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