PubChemLite - 1,6-naphthyridine a (C26H23N3O4S)

Structural Information

Molecular Formula

SMILES

C1CN(S(=O)(=O)C1)CC2=CC(=CC(=C2)CC3=CC=CC=C3)C(=O)C4=NC=C5C=CC=NC5=C4O

InChI

InChI=1S/C26H23N3O4S/c30-25(24-26(31)23-21(16-28-24)8-4-9-27-23)22-14-19(12-18-6-2-1-3-7-18)13-20(15-22)17-29-10-5-11-34(29,32)33/h1-4,6-9,13-16,31H,5,10-12,17H2

InChIKey

UMPCIKHDGHZMJR-UHFFFAOYSA-N

Compound name

[3-benzyl-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-(8-hydroxy-1,6-naphthyridin-7-yl)methanone

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]+	474.14821	212.4
[M+Na]+	496.13015	220.5
[M-H]-	472.13365	221.0
[M+NH4]+	491.17475	219.9
[M+K]+	512.10409	213.1
[M+H-H2O]+	456.13819	201.3
[M+HCOO]-	518.13913	222.9
[M+CH3COO]-	532.15478	219.8
[M+Na-2H]-	494.11560	211.6
[M]+	473.14038	214.3
[M]-	473.14148	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14821

212.4

[M+Na]+

496.13015

220.5

[M-H]-

472.13365

221.0

[M+NH4]+

491.17475

219.9

[M+K]+

512.10409

213.1

[M+H-H2O]+

456.13819

201.3

[M+HCOO]-

518.13913

222.9

[M+CH3COO]-

532.15478

219.8

[M+Na-2H]-

494.11560

211.6

[M]+

473.14038

214.3

[M]-

473.14148

214.3

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

1,6-naphthyridine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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