PubChemLite - N-[3-[cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2h-1-benzopyran-3-yl)methyl]phenyl]-8-quinolinesulfonamide (C29H24N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC6=C5N=CC=C6)O

InChI

InChI=1S/C29H24N2O6S/c1-36-21-12-13-22-23(16-21)37-29(33)26(28(22)32)25(17-10-11-17)19-6-2-8-20(15-19)31-38(34,35)24-9-3-5-18-7-4-14-30-27(18)24/h2-9,12-17,25,31-32H,10-11H2,1H3

InChIKey

VIWOOVZGEDFUGH-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]quinoline-8-sulfonamide

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]+	529.14278	217.7
[M+Na]+	551.12472	226.7
[M-H]-	527.12822	229.7
[M+NH4]+	546.16932	217.0
[M+K]+	567.09866	222.0
[M+H-H2O]+	511.13276	207.4
[M+HCOO]-	573.13370	230.5
[M+CH3COO]-	587.14935	224.9
[M+Na-2H]-	549.11017	223.4
[M]+	528.13495	226.4
[M]-	528.13605	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.14278

217.7

[M+Na]+

551.12472

226.7

[M-H]-

527.12822

229.7

[M+NH4]+

546.16932

217.0

[M+K]+

567.09866

222.0

[M+H-H2O]+

511.13276

207.4

[M+HCOO]-

573.13370

230.5

[M+CH3COO]-

587.14935

224.9

[M+Na-2H]-

549.11017

223.4

[M]+

528.13495

226.4

[M]-

528.13605

226.4

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

N-[3-[cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2h-1-benzopyran-3-yl)methyl]phenyl]-8-quinolinesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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