PubChemLite - 271780-64-4 (C26H31FN4O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1CC2=C(C=CC(=C2)S(=O)(=O)C)N(S1(=O)=O)CCN3CCC(=CC3)C4=CNC5=C4C=CC(=C5)F

InChI

InChI=1S/C26H31FN4O4S2/c1-18(2)31-17-20-14-22(36(3,32)33)5-7-26(20)30(37(31,34)35)13-12-29-10-8-19(9-11-29)24-16-28-25-15-21(27)4-6-23(24)25/h4-8,14-16,18,28H,9-13,17H2,1-3H3

InChIKey

QUSLYAPLTMMCFE-UHFFFAOYSA-N

Compound name

1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-6-methylsulfonyl-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazine 2,2-dioxide

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]+	547.18434	225.7
[M+Na]+	569.16628	234.5
[M-H]-	545.16978	228.6
[M+NH4]+	564.21088	231.2
[M+K]+	585.14022	226.2
[M+H-H2O]+	529.17432	216.9
[M+HCOO]-	591.17526	224.7
[M+CH3COO]-	605.19091	230.6
[M+Na-2H]-	567.15173	224.8
[M]+	546.17651	228.5
[M]-	546.17761	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.18434

225.7

[M+Na]+

569.16628

234.5

[M-H]-

545.16978

228.6

[M+NH4]+

564.21088

231.2

[M+K]+

585.14022

226.2

[M+H-H2O]+

529.17432

216.9

[M+HCOO]-

591.17526

224.7

[M+CH3COO]-

605.19091

230.6

[M+Na-2H]-

567.15173

224.8

[M]+

546.17651

228.5

[M]-

546.17761

228.5

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

271780-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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