PubChemLite - N-[3-[(4s)-4-(benzyloxyamino)-1-hydroxy-4-isopentyl-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C30H32N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@@]1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NOCC5=CC=CC=C5

InChI

InChI=1S/C30H32N4O7S2/c1-19(2)15-16-30(34-41-18-20-9-5-4-6-10-20)23-12-8-7-11-22(23)27(35)26(28(30)36)29-31-24-14-13-21(32-42(3,37)38)17-25(24)43(39,40)33-29/h4-14,17,19,32,34-35H,15-16,18H2,1-3H3,(H,31,33)/t30-/m0/s1

InChIKey

BHDCPXAQKCKHIP-PMERELPUSA-N

Compound name

N-[3-[(4S)-1-hydroxy-4-(3-methylbutyl)-3-oxo-4-(phenylmethoxyamino)naphthalen-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]+	625.17854	235.0
[M+Na]+	647.16048	239.4
[M-H]-	623.16398	238.2
[M+NH4]+	642.20508	237.3
[M+K]+	663.13442	233.6
[M+H-H2O]+	607.16852	225.5
[M+HCOO]-	669.16946	237.1
[M+CH3COO]-	683.18511	260.9
[M+Na-2H]-	645.14593	243.8
[M]+	624.17071	239.9
[M]-	624.17181	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17854

235.0

[M+Na]+

647.16048

239.4

[M-H]-

623.16398

238.2

[M+NH4]+

642.20508

237.3

[M+K]+

663.13442

233.6

[M+H-H2O]+

607.16852

225.5

[M+HCOO]-

669.16946

237.1

[M+CH3COO]-

683.18511

260.9

[M+Na-2H]-

645.14593

243.8

[M]+

624.17071

239.9

[M]-

624.17181

239.9

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

N-[3-[(4s)-4-(benzyloxyamino)-1-hydroxy-4-isopentyl-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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