2079895-60-4 (C19H17N3O4S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=NC=C2)[C@H]3CN(C[C@H]3C1=O)S(=O)(=O)C4=CC5=C(C=C4)OC=C5

InChI

InChI=1S/C19H17N3O4S/c1-21-17-4-6-20-9-14(17)15-10-22(11-16(15)19(21)23)27(24,25)13-2-3-18-12(8-13)5-7-26-18/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1

InChIKey

QODWZTUPLVMSQR-HZPDHXFCSA-N

Compound name

(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one

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]+	384.101236	188.8
[M+Na]+	406.083178	200.6
[M-H]-	382.086684	196.4
[M+NH4]+	401.127783	202.7
[M+K]+	422.057118	196.5
[M+H-H2O]+	366.091220	182.5
[M+HCOO]-	428.092161	199.8
[M+CH3COO]-	442.107811	199.6
[M+Na-2H]-	404.068626	190.7
[M]+	383.09341142	194.7
[M]-	383.09450858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.101236

188.8

[M+Na]+

406.083178

200.6

[M-H]-

382.086684

196.4

[M+NH4]+

401.127783

202.7

[M+K]+

422.057118

196.5

[M+H-H2O]+

366.091220

182.5

[M+HCOO]-

428.092161

199.8

[M+CH3COO]-

442.107811

199.6

[M+Na-2H]-

404.068626

190.7

[M]+

383.09341142

194.7

[M]-

383.09450858

194.7

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

2079895-60-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe