CID 515841

Schembl7186694

Structural Information

Molecular Formula
C38H50N6O5S2
SMILES
CC(C)C1=NC(=CS1)CCN(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=CS4)O
InChI
InChI=1S/C38H50N6O5S2/c1-25(2)34(43-37(47)44(5)17-16-29-23-50-36(41-29)26(3)4)35(46)40-30(18-27-12-8-6-9-13-27)20-33(45)32(19-28-14-10-7-11-15-28)42-38(48)49-22-31-21-39-24-51-31/h6-15,21,23-26,30,32-34,45H,16-20,22H2,1-5H3,(H,40,46)(H,42,48)(H,43,47)/t30-,32-,33-,34-/m0/s1
InChIKey
MNZJOBNEYOGOCV-DYTOPAQESA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

734.3284 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.33568 267.1
[M+Na]+ 757.31762 260.0
[M-H]- 733.32112 275.2
[M+NH4]+ 752.36222 263.2
[M+K]+ 773.29156 259.1
[M+H-H2O]+ 717.32566 257.6
[M+HCOO]- 779.32660 272.2
[M+CH3COO]- 793.34225 286.5
[M+Na-2H]- 755.30307 260.2
[M]+ 734.32785 273.3
[M]- 734.32895 273.3
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