CID 4075607

1005264-47-0

Structural Information

Molecular Formula
C27H26N2O4S
SMILES
CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C5=CC=C(C=C5)C(=O)O)C
InChI
InChI=1S/C27H26N2O4S/c1-16-6-11-20(14-17(16)2)29-34(32,33)21-12-13-25-24(15-21)22-4-3-5-23(22)26(28-25)18-7-9-19(10-8-18)27(30)31/h3-4,6-15,22-23,26,28-29H,5H2,1-2H3,(H,30,31)
InChIKey
XCBONKHCCRJMNW-UHFFFAOYSA-N
Compound name
4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

83
Patents

474.16132 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.16860 211.7
[M+Na]+ 497.15054 217.8
[M-H]- 473.15404 219.1
[M+NH4]+ 492.19514 220.5
[M+K]+ 513.12448 210.7
[M+H-H2O]+ 457.15858 203.8
[M+HCOO]- 519.15952 220.7
[M+CH3COO]- 533.17517 218.7
[M+Na-2H]- 495.13599 211.8
[M]+ 474.16077 212.0
[M]- 474.16187 212.0
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.