PubChemLite - Chembl561320 (C22H24N4O6S2)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CS4)N(C3=O)CCC(C)C)O

InChI

InChI=1S/C22H24N4O6S2/c1-11(2)6-8-26-15-7-9-33-19(15)18(27)17(22(26)29)21-24-14-5-4-13(32-12(3)20(23)28)10-16(14)34(30,31)25-21/h4-5,7,9-12,27H,6,8H2,1-3H3,(H2,23,28)(H,24,25)/t12-/m1/s1

InChIKey

GKMQPSDSAWQSEV-GFCCVEGCSA-N

Compound name

(2R)-2-[[3-[7-hydroxy-4-(3-methylbutyl)-5-oxothieno[3,2-b]pyridin-6-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]propanamide

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]+	505.12102	209.5
[M+Na]+	527.10296	217.9
[M-H]-	503.10646	211.2
[M+NH4]+	522.14756	216.8
[M+K]+	543.07690	212.0
[M+H-H2O]+	487.11100	203.7
[M+HCOO]-	549.11194	213.2
[M+CH3COO]-	563.12759	238.0
[M+Na-2H]-	525.08841	209.7
[M]+	504.11319	216.9
[M]-	504.11429	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12102

209.5

[M+Na]+

527.10296

217.9

[M-H]-

503.10646

211.2

[M+NH4]+

522.14756

216.8

[M+K]+

543.07690

212.0

[M+H-H2O]+

487.11100

203.7

[M+HCOO]-

549.11194

213.2

[M+CH3COO]-

563.12759

238.0

[M+Na-2H]-

525.08841

209.7

[M]+

504.11319

216.9

[M]-

504.11429

216.9

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

Chembl561320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe