CID 482937

165315-06-0

Structural Information

Molecular Formula
C39H50N6O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O
InChI
InChI=1S/C39H50N6O5S2/c1-25(2)35(44-38(48)45(31-15-16-31)21-30-23-51-37(42-30)26(3)4)36(47)41-29(17-27-11-7-5-8-12-27)19-34(46)33(18-28-13-9-6-10-14-28)43-39(49)50-22-32-20-40-24-52-32/h5-14,20,23-26,29,31,33-35,46H,15-19,21-22H2,1-4H3,(H,41,47)(H,43,49)(H,44,48)/t29-,33-,34-,35-/m0/s1
InChIKey
KPGJRBXAFLIEOS-HNJBERQJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

746.3284 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.33568 242.1
[M+Na]+ 769.31762 236.4
[M-H]- 745.32112 252.4
[M+NH4]+ 764.36222 234.2
[M+K]+ 785.29156 233.9
[M+H-H2O]+ 729.32566 235.7
[M+HCOO]- 791.32660 249.0
[M+CH3COO]- 805.34225 286.1
[M+Na-2H]- 767.30307 237.7
[M]+ 746.32785 250.0
[M]- 746.32895 250.0
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