CID 3560540

N-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

Structural Information

Molecular Formula
C26H24FN3O2S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)F)C(=O)NC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C26H24FN3O2S/c1-14-21(24(32)30-25-29-17-9-4-5-10-20(17)33-25)22(15-7-6-8-16(27)11-15)23-18(28-14)12-26(2,3)13-19(23)31/h4-11,22,28H,12-13H2,1-3H3,(H,29,30,32)
InChIKey
LWCBJAUGPAALQU-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.15732 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.16460 209.7
[M+Na]+ 484.14654 219.1
[M-H]- 460.15004 216.3
[M+NH4]+ 479.19114 221.0
[M+K]+ 500.12048 210.5
[M+H-H2O]+ 444.15458 199.5
[M+HCOO]- 506.15552 219.3
[M+CH3COO]- 520.17117 217.4
[M+Na-2H]- 482.13199 208.5
[M]+ 461.15677 210.0
[M]- 461.15787 210.0
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.