PubChemLite - 6h-pyrimido(4,5-b)(1,4)benzothiazine, 7,8-dihydro-9-(3,4-dimethoxyphenethylamino)-7,7-dimethyl-4-methoxy-, hydrobromide, hydrate (C23H28N4O3S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=NCCC3=CC(=C(C=C3)OC)OC)C1)SC4=NC=NC(=C4N2)OC)C

InChI

InChI=1S/C23H28N4O3S/c1-23(2)11-15(24-9-8-14-6-7-17(28-3)18(10-14)29-4)20-16(12-23)27-19-21(30-5)25-13-26-22(19)31-20/h6-7,10,13,27H,8-9,11-12H2,1-5H3

InChIKey

BXYSDZYCOGYDFA-UHFFFAOYSA-N

Compound name

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-7,7-dimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-imine

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]+	441.19548	205.2
[M+Na]+	463.17742	212.7
[M-H]-	439.18092	208.6
[M+NH4]+	458.22202	214.8
[M+K]+	479.15136	206.6
[M+H-H2O]+	423.18546	194.2
[M+HCOO]-	485.18640	214.2
[M+CH3COO]-	499.20205	212.4
[M+Na-2H]-	461.16287	208.0
[M]+	440.18765	209.7
[M]-	440.18875	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.19548

205.2

[M+Na]+

463.17742

212.7

[M-H]-

439.18092

208.6

[M+NH4]+

458.22202

214.8

[M+K]+

479.15136

206.6

[M+H-H2O]+

423.18546

194.2

[M+HCOO]-

485.18640

214.2

[M+CH3COO]-

499.20205

212.4

[M+Na-2H]-

461.16287

208.0

[M]+

440.18765

209.7

[M]-

440.18875

209.7

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

6h-pyrimido(4,5-b)(1,4)benzothiazine, 7,8-dihydro-9-(3,4-dimethoxyphenethylamino)-7,7-dimethyl-4-methoxy-, hydrobromide, hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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