CID 5272376

Schembl7478638

Structural Information

Molecular Formula
C23H27N5O2S
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H27N5O2S/c1-23(2,3)27-22(30)28(13-16-7-5-4-6-8-16)14-20(29)25-18-11-9-17(10-12-18)19-15-31-21(24)26-19/h4-12,15H,13-14H2,1-3H3,(H2,24,26)(H,25,29)(H,27,30)
InChIKey
YMSNKBVAAMPMLW-UHFFFAOYSA-N
Compound name
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-[benzyl(tert-butylcarbamoyl)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

437.18854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.195816 205.3
[M+Na]+ 460.177758 208.0
[M-H]- 436.181264 214.4
[M+NH4]+ 455.222363 214.4
[M+K]+ 476.151698 203.9
[M+H-H2O]+ 420.185800 195.3
[M+HCOO]- 482.186741 223.6
[M+CH3COO]- 496.202391 238.0
[M+Na-2H]- 458.163206 205.5
[M]+ 437.18799142 206.3
[M]- 437.18908858 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe