PubChemLite - Schembl4007039 (C26H29N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)CC5CCCCC5

InChI

InChI=1S/C26H29N3O6S2/c1-26(15-16-8-4-3-5-9-16)19-11-7-6-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(2,32)33)14-21(20)37(34,35)29-25/h6-7,10-14,16,28,30H,3-5,8-9,15H2,1-2H3,(H,27,29)

InChIKey

BZXFRECCZRWSAV-UHFFFAOYSA-N

Compound name

N-[3-[4-(cyclohexylmethyl)-1-hydroxy-4-methyl-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]+	544.15708	219.2
[M+Na]+	566.13902	224.7
[M-H]-	542.14252	222.2
[M+NH4]+	561.18362	225.3
[M+K]+	582.11296	218.0
[M+H-H2O]+	526.14706	210.5
[M+HCOO]-	588.14800	218.6
[M+CH3COO]-	602.16365	223.4
[M+Na-2H]-	564.12447	225.5
[M]+	543.14925	219.1
[M]-	543.15035	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.15708

219.2

[M+Na]+

566.13902

224.7

[M-H]-

542.14252

222.2

[M+NH4]+

561.18362

225.3

[M+K]+

582.11296

218.0

[M+H-H2O]+

526.14706

210.5

[M+HCOO]-

588.14800

218.6

[M+CH3COO]-

602.16365

223.4

[M+Na-2H]-

564.12447

225.5

[M]+

543.14925

219.1

[M]-

543.15035

219.1

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

Schembl4007039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe