PubChemLite - Schembl13712290 (C20H24N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4CCC[C@@H]4N(C3=O)CC5CC5)O

InChI

InChI=1S/C20H24N4O6S2/c1-31(27,28)22-12-7-8-14-16(9-12)32(29,30)23-19(21-14)17-18(25)13-3-2-4-15(13)24(20(17)26)10-11-5-6-11/h7-9,11,13,15,22,25H,2-6,10H2,1H3,(H,21,23)/t13-,15+/m1/s1

InChIKey

YGIBOLFJZAJIMD-HIFRSBDPSA-N

Compound name

N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	481.12102	205.7
[M+Na]+	503.10296	214.1
[M-H]-	479.10646	209.1
[M+NH4]+	498.14756	209.4
[M+K]+	519.07690	206.3
[M+H-H2O]+	463.11100	201.4
[M+HCOO]-	525.11194	207.1
[M+CH3COO]-	539.12759	211.3
[M+Na-2H]-	501.08841	207.8
[M]+	480.11319	209.8
[M]-	480.11429	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12102

205.7

[M+Na]+

503.10296

214.1

[M-H]-

479.10646

209.1

[M+NH4]+

498.14756

209.4

[M+K]+

519.07690

206.3

[M+H-H2O]+

463.11100

201.4

[M+HCOO]-

525.11194

207.1

[M+CH3COO]-

539.12759

211.3

[M+Na-2H]-

501.08841

207.8

[M]+

480.11319

209.8

[M]-

480.11429

209.8

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

Schembl13712290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe