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]+ 438.19582 205.3
[M+Na]+ 460.17776 208.0
[M-H]- 436.18126 214.4
[M+NH4]+ 455.22236 214.4
[M+K]+ 476.15170 203.9
[M+H-H2O]+ 420.18580 195.3
[M+HCOO]- 482.18674 223.6
[M+CH3COO]- 496.20239 238.0
[M+Na-2H]- 458.16321 205.5
[M]+ 437.18799 206.3
[M]- 437.18909 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