CID 4123961

406183-92-4

Structural Information

Molecular Formula
C27H31FN2O2S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(S3)C(C)(C)C)C(=O)NC4=CC(=CC=C4)F
InChI
InChI=1S/C27H31FN2O2S/c1-15-22(25(32)30-17-9-7-8-16(28)12-17)24(20-10-11-21(33-20)26(2,3)4)23-18(29-15)13-27(5,6)14-19(23)31/h7-12,24,29H,13-14H2,1-6H3,(H,30,32)
InChIKey
VYQAXASHKCAWOJ-UHFFFAOYSA-N
Compound name
4-(5-tert-butylthiophen-2-yl)-N-(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

466.209 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21628 214.9
[M+Na]+ 489.19822 225.4
[M+NH4]+ 484.24282 222.4
[M+K]+ 505.17216 216.5
[M-H]- 465.20172 218.3
[M+Na-2H]- 487.18367 220.5
[M]+ 466.20845 217.9
[M]- 466.20955 217.9
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.