PubChemLite - 164357-31-7 (C24H30N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C(=C(N(S2(=O)=O)CCCN3CCN(CC3)C4=CC=CC=C4)C(=O)C)O)C

InChI

InChI=1S/C24H30N4O4S/c1-17-16-18(2)25-24-21(17)23(30)22(19(3)29)28(33(24,31)32)11-7-10-26-12-14-27(15-13-26)20-8-5-4-6-9-20/h4-6,8-9,16,30H,7,10-15H2,1-3H3

InChIKey

GJEOBPOSHHCJNC-UHFFFAOYSA-N

Compound name

1-[4-hydroxy-5,7-dimethyl-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]pyrido[3,2-e]thiazin-3-yl]ethanone

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]+	471.20608	212.9
[M+Na]+	493.18802	220.1
[M-H]-	469.19152	216.1
[M+NH4]+	488.23262	218.1
[M+K]+	509.16196	213.2
[M+H-H2O]+	453.19606	201.7
[M+HCOO]-	515.19700	217.5
[M+CH3COO]-	529.21265	218.7
[M+Na-2H]-	491.17347	210.9
[M]+	470.19825	214.3
[M]-	470.19935	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20608

212.9

[M+Na]+

493.18802

220.1

[M-H]-

469.19152

216.1

[M+NH4]+

488.23262

218.1

[M+K]+

509.16196

213.2

[M+H-H2O]+

453.19606

201.7

[M+HCOO]-

515.19700

217.5

[M+CH3COO]-

529.21265

218.7

[M+Na-2H]-

491.17347

210.9

[M]+

470.19825

214.3

[M]-

470.19935

214.3

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

164357-31-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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