CID 5272580

4-(2-aminothiazol-4-yl)-n-[2-(dibenzylamino)-2-oxo-ethyl]-n-prop-2-ynyl-benzamide

Structural Information

Molecular Formula
C29H26N4O2S
SMILES
C#CCN(CC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C29H26N4O2S/c1-2-17-32(28(35)25-15-13-24(14-16-25)26-21-36-29(30)31-26)20-27(34)33(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23/h1,3-16,21H,17-20H2,(H2,30,31)
InChIKey
SWZPGQCQRPCHNO-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.17764 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18492 233.8
[M+Na]+ 517.16686 239.0
[M-H]- 493.17036 241.8
[M+NH4]+ 512.21146 238.8
[M+K]+ 533.14080 230.5
[M+H-H2O]+ 477.17490 215.8
[M+HCOO]- 539.17584 245.6
[M+CH3COO]- 553.19149 237.9
[M+Na-2H]- 515.15231 228.1
[M]+ 494.17709 229.3
[M]- 494.17819 229.3
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

No patent data available for this compound.