PubChemLite - Nsc657377 (C23H24N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)CC4=CC=CC=C4

InChI

InChI=1S/C23H24N4O4S/c1-13-19-21(15-11-16(29-2)20(31-4)17(12-15)30-3)32-23(24)25-22(19)27(26-13)18(28)10-14-8-6-5-7-9-14/h5-9,11-12,21H,10H2,1-4H3,(H2,24,25)

InChIKey

SHCZDIIKPIUSND-UHFFFAOYSA-N

Compound name

1-[6-amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-2-phenylethanone

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]+	453.15910	209.2
[M+Na]+	475.14104	218.0
[M-H]-	451.14454	216.5
[M+NH4]+	470.18564	217.1
[M+K]+	491.11498	212.5
[M+H-H2O]+	435.14908	199.2
[M+HCOO]-	497.15002	222.3
[M+CH3COO]-	511.16567	217.6
[M+Na-2H]-	473.12649	206.3
[M]+	452.15127	216.1
[M]-	452.15237	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.15910

209.2

[M+Na]+

475.14104

218.0

[M-H]-

451.14454

216.5

[M+NH4]+

470.18564

217.1

[M+K]+

491.11498

212.5

[M+H-H2O]+

435.14908

199.2

[M+HCOO]-

497.15002

222.3

[M+CH3COO]-

511.16567

217.6

[M+Na-2H]-

473.12649

206.3

[M]+

452.15127

216.1

[M]-

452.15237

216.1

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

Nsc657377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe