CID 456512

A-155564

Structural Information

Molecular Formula
C32H41N5O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)N4CCCNC4=O
InChI
InChI=1S/C32H41N5O5S/c1-22(2)29(37-15-9-14-34-31(37)40)30(39)35-25(16-23-10-5-3-6-11-23)18-28(38)27(17-24-12-7-4-8-13-24)36-32(41)42-20-26-19-33-21-43-26/h3-8,10-13,19,21-22,25,27-29,38H,9,14-18,20H2,1-2H3,(H,34,40)(H,35,39)(H,36,41)/t25-,27-,28-,29-/m0/s1
InChIKey
XLRRUTFFAJFJNM-AMEOFWRWSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

607.28284 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.29012 235.2
[M+Na]+ 630.27206 229.0
[M-H]- 606.27556 238.7
[M+NH4]+ 625.31666 231.5
[M+K]+ 646.24600 225.5
[M+H-H2O]+ 590.28010 224.3
[M+HCOO]- 652.28104 238.0
[M+CH3COO]- 666.29669 258.0
[M+Na-2H]- 628.25751 228.1
[M]+ 607.28229 232.1
[M]- 607.28339 232.1
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