CID 5272323

N-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-n-benzyl-cycloheptanecarboxamide

Structural Information

Molecular Formula
C26H30N4O2S
SMILES
C1CCCC(CC1)C(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C26H30N4O2S/c27-26-29-23(18-33-26)20-12-14-22(15-13-20)28-24(31)17-30(16-19-8-4-3-5-9-19)25(32)21-10-6-1-2-7-11-21/h3-5,8-9,12-15,18,21H,1-2,6-7,10-11,16-17H2,(H2,27,29)(H,28,31)
InChIKey
DFLFAFWJZMNBQR-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylcycloheptanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.20895 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21623 215.3
[M+Na]+ 485.19817 214.3
[M-H]- 461.20167 226.6
[M+NH4]+ 480.24277 222.1
[M+K]+ 501.17211 214.7
[M+H-H2O]+ 445.20621 204.7
[M+HCOO]- 507.20715 229.6
[M+CH3COO]- 521.22280 220.8
[M+Na-2H]- 483.18362 210.9
[M]+ 462.20840 209.0
[M]- 462.20950 209.0
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.