PubChemLite - Chembl379718 (C30H32N6O9S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)NC(=O)OCCOCC5=CC=CC=C5)O

InChI

InChI=1S/C30H32N6O9S2/c1-19(2)12-14-36-28-22(9-6-13-31-28)26(37)25(29(36)38)27-32-23-11-10-21(17-24(23)46(40,41)34-27)33-47(42,43)35-30(39)45-16-15-44-18-20-7-4-3-5-8-20/h3-11,13,17,19,33,37H,12,14-16,18H2,1-2H3,(H,32,34)(H,35,39)

InChIKey

BWNQIDUHAYIYLJ-UHFFFAOYSA-N

Compound name

2-phenylmethoxyethyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate

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]+	685.17452	243.6
[M+Na]+	707.15646	246.4
[M-H]-	683.15996	245.0
[M+NH4]+	702.20106	238.6
[M+K]+	723.13040	241.5
[M+H-H2O]+	667.16450	233.6
[M+HCOO]-	729.16544	244.3
[M+CH3COO]-	743.18109	269.7
[M+Na-2H]-	705.14191	252.6
[M]+	684.16669	250.8
[M]-	684.16779	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.17452

243.6

[M+Na]+

707.15646

246.4

[M-H]-

683.15996

245.0

[M+NH4]+

702.20106

238.6

[M+K]+

723.13040

241.5

[M+H-H2O]+

667.16450

233.6

[M+HCOO]-

729.16544

244.3

[M+CH3COO]-

743.18109

269.7

[M+Na-2H]-

705.14191

252.6

[M]+

684.16669

250.8

[M]-

684.16779

250.8

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

Chembl379718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe