PubChemLite - 847442-91-5 (C25H29N3O6S2)

Structural Information

Molecular Formula

SMILES

C[C@]1(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)C

InChI

InChI=1S/C25H29N3O6S2/c1-24(2,3)12-13-25(4)17-9-7-6-8-16(17)21(29)20(22(25)30)23-26-18-11-10-15(27-35(5,31)32)14-19(18)36(33,34)28-23/h6-11,14,27,29H,12-13H2,1-5H3,(H,26,28)/t25-/m1/s1

InChIKey

NQCHDRUXWVTXLD-RUZDIDTESA-N

Compound name

N-[3-[(4R)-4-(3,3-dimethylbutyl)-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]+	532.15708	219.6
[M+Na]+	554.13902	226.9
[M-H]-	530.14252	220.7
[M+NH4]+	549.18362	227.0
[M+K]+	570.11296	220.7
[M+H-H2O]+	514.14706	212.6
[M+HCOO]-	576.14800	220.3
[M+CH3COO]-	590.16365	241.9
[M+Na-2H]-	552.12447	227.9
[M]+	531.14925	224.8
[M]-	531.15035	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.15708

219.6

[M+Na]+

554.13902

226.9

[M-H]-

530.14252

220.7

[M+NH4]+

549.18362

227.0

[M+K]+

570.11296

220.7

[M+H-H2O]+

514.14706

212.6

[M+HCOO]-

576.14800

220.3

[M+CH3COO]-

590.16365

241.9

[M+Na-2H]-

552.12447

227.9

[M]+

531.14925

224.8

[M]-

531.15035

224.8

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

847442-91-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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