PubChemLite - Schembl4000597 (C25H29N3O6S2)

Structural Information

Molecular Formula

SMILES

CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)CCC(C)C

InChI

InChI=1S/C25H29N3O6S2/c1-5-25(13-12-15(2)3)18-9-7-6-8-17(18)22(29)21(23(25)30)24-26-19-11-10-16(27-35(4,31)32)14-20(19)36(33,34)28-24/h6-11,14-15,27,29H,5,12-13H2,1-4H3,(H,26,28)

InChIKey

WWWWMJNIPCJVJS-UHFFFAOYSA-N

Compound name

N-[3-[4-ethyl-1-hydroxy-4-(3-methylbutyl)-3-oxonaphthalen-2-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]+	532.15708	216.4
[M+Na]+	554.13902	223.2
[M-H]-	530.14252	217.4
[M+NH4]+	549.18362	223.7
[M+K]+	570.11296	216.7
[M+H-H2O]+	514.14706	209.1
[M+HCOO]-	576.14800	217.6
[M+CH3COO]-	590.16365	242.9
[M+Na-2H]-	552.12447	222.4
[M]+	531.14925	221.7
[M]-	531.15035	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.15708

216.4

[M+Na]+

554.13902

223.2

[M-H]-

530.14252

217.4

[M+NH4]+

549.18362

223.7

[M+K]+

570.11296

216.7

[M+H-H2O]+

514.14706

209.1

[M+HCOO]-

576.14800

217.6

[M+CH3COO]-

590.16365

242.9

[M+Na-2H]-

552.12447

222.4

[M]+

531.14925

221.7

[M]-

531.15035

221.7

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

Schembl4000597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe