PubChemLite - Chembl394251 (C24H27N5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CC1=CC=CC=C1CNC(=O)C2=C(C3=C(C=CC=N3)C(=N2)N4CCCCS4(=O)=O)O

InChI

InChI=1S/C24H27N5O5S/c1-28(2)19(30)14-16-8-3-4-9-17(16)15-26-24(32)21-22(31)20-18(10-7-11-25-20)23(27-21)29-12-5-6-13-35(29,33)34/h3-4,7-11,31H,5-6,12-15H2,1-2H3,(H,26,32)

InChIKey

MMHODSINCYCTKD-UHFFFAOYSA-N

Compound name

N-[[2-[2-(dimethylamino)-2-oxoethyl]phenyl]methyl]-5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxamide

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]+	498.18056	212.9
[M+Na]+	520.16250	217.3
[M-H]-	496.16600	218.4
[M+NH4]+	515.20710	217.5
[M+K]+	536.13644	212.9
[M+H-H2O]+	480.17054	201.9
[M+HCOO]-	542.17148	222.1
[M+CH3COO]-	556.18713	243.4
[M+Na-2H]-	518.14795	214.6
[M]+	497.17273	214.5
[M]-	497.17383	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.18056

212.9

[M+Na]+

520.16250

217.3

[M-H]-

496.16600

218.4

[M+NH4]+

515.20710

217.5

[M+K]+

536.13644

212.9

[M+H-H2O]+

480.17054

201.9

[M+HCOO]-

542.17148

222.1

[M+CH3COO]-

556.18713

243.4

[M+Na-2H]-

518.14795

214.6

[M]+

497.17273

214.5

[M]-

497.17383

214.5

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

Chembl394251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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