PubChemLite - 123226-84-6 (C26H22N2O5S2)

Structural Information

Molecular Formula

SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CC5=C4N=CC=C5

InChI

InChI=1S/C26H22N2O5S2/c29-26(30)18-10-11-22-21(15-18)25(20-8-2-1-5-19(20)16-33-22)34-14-13-28-35(31,32)23-9-3-6-17-7-4-12-27-24(17)23/h1-12,15,25,28H,13-14,16H2,(H,29,30)

InChIKey

QZTLAGHTXBQEPH-UHFFFAOYSA-N

Compound name

11-[2-(quinolin-8-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic 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]+	507.10430	217.7
[M+Na]+	529.08624	222.2
[M-H]-	505.08974	224.0
[M+NH4]+	524.13084	223.2
[M+K]+	545.06018	222.2
[M+H-H2O]+	489.09428	211.0
[M+HCOO]-	551.09522	222.3
[M+CH3COO]-	565.11087	223.2
[M+Na-2H]-	527.07169	223.7
[M]+	506.09647	219.4
[M]-	506.09757	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.10430

217.7

[M+Na]+

529.08624

222.2

[M-H]-

505.08974

224.0

[M+NH4]+

524.13084

223.2

[M+K]+

545.06018

222.2

[M+H-H2O]+

489.09428

211.0

[M+HCOO]-

551.09522

222.3

[M+CH3COO]-

565.11087

223.2

[M+Na-2H]-

527.07169

223.7

[M]+

506.09647

219.4

[M]-

506.09757

219.4

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

123226-84-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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