PubChemLite - Schembl13712289 (C22H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1[C@H]2CCC[C@H]2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,24,27H,5-7,10-11H2,1-4H3,(H,23,25)/t14-,16+/m1/s1

InChIKey

FMBGSDDLWWWFEX-ZBFHGGJFSA-N

Compound name

N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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]+	511.16796	216.7
[M+Na]+	533.14990	223.1
[M-H]-	509.15340	217.0
[M+NH4]+	528.19450	224.0
[M+K]+	549.12384	217.1
[M+H-H2O]+	493.15794	211.9
[M+HCOO]-	555.15888	215.7
[M+CH3COO]-	569.17453	237.0
[M+Na-2H]-	531.13535	220.1
[M]+	510.16013	219.6
[M]-	510.16123	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16796

216.7

[M+Na]+

533.14990

223.1

[M-H]-

509.15340

217.0

[M+NH4]+

528.19450

224.0

[M+K]+

549.12384

217.1

[M+H-H2O]+

493.15794

211.9

[M+HCOO]-

555.15888

215.7

[M+CH3COO]-

569.17453

237.0

[M+Na-2H]-

531.13535

220.1

[M]+

510.16013

219.6

[M]-

510.16123

219.7

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

Schembl13712289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe