CID 5272312

N-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-n-benzyl-2,6-dimethyl-benzamide

Structural Information

Molecular Formula
C27H26N4O2S
SMILES
CC1=C(C(=CC=C1)C)C(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C27H26N4O2S/c1-18-7-6-8-19(2)25(18)26(33)31(15-20-9-4-3-5-10-20)16-24(32)29-22-13-11-21(12-14-22)23-17-34-27(28)30-23/h3-14,17H,15-16H2,1-2H3,(H2,28,30)(H,29,32)
InChIKey
PWQPEPFCLVHXDB-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzyl-2,6-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.17764 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18492 214.9
[M+Na]+ 493.16686 219.3
[M-H]- 469.17036 227.2
[M+NH4]+ 488.21146 222.7
[M+K]+ 509.14080 213.3
[M+H-H2O]+ 453.17490 204.0
[M+HCOO]- 515.17584 233.5
[M+CH3COO]- 529.19149 222.7
[M+Na-2H]- 491.15231 212.2
[M]+ 470.17709 216.8
[M]- 470.17819 216.8
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.