CID 59721242

1247119-33-0

Structural Information

Molecular Formula
C23H27N3O2S
SMILES
C1=CC=C(C=C1)C[C@@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)N
InChI
InChI=1S/C23H27N3O2S/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27)/t20-,21-/m1/s1
InChIKey
NDRGYGLCIPEVCJ-NHCUHLMSSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

409.1824 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18968 197.9
[M+Na]+ 432.17162 207.2
[M+NH4]+ 427.21622 204.4
[M+K]+ 448.14556 200.2
[M-H]- 408.17512 203.3
[M+Na-2H]- 430.15707 205.8
[M]+ 409.18185 201.0
[M]- 409.18295 201.0
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