PubChemLite - 1005264-47-0 (C27H26N2O4S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

1005264-47-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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