PubChemLite - Chembl510470 (C29H32N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CO5

InChI

InChI=1S/C29H32N4O7S2/c1-28(2,3)13-14-29(30-17-19-8-7-15-40-19)21-10-6-5-9-20(21)25(34)24(26(29)35)27-31-22-12-11-18(32-41(4,36)37)16-23(22)42(38,39)33-27/h5-12,15-16,30,32,34H,13-14,17H2,1-4H3,(H,31,33)

InChIKey

VJISXQLOXJGIQG-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-4-(furan-2-ylmethylamino)-1-hydroxy-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]+	613.17854	236.7
[M+Na]+	635.16048	242.8
[M-H]-	611.16398	241.9
[M+NH4]+	630.20508	240.8
[M+K]+	651.13442	238.5
[M+H-H2O]+	595.16852	230.0
[M+HCOO]-	657.16946	239.3
[M+CH3COO]-	671.18511	257.3
[M+Na-2H]-	633.14593	245.7
[M]+	612.17071	243.1
[M]-	612.17181	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.17854

236.7

[M+Na]+

635.16048

242.8

[M-H]-

611.16398

241.9

[M+NH4]+

630.20508

240.8

[M+K]+

651.13442

238.5

[M+H-H2O]+

595.16852

230.0

[M+HCOO]-

657.16946

239.3

[M+CH3COO]-

671.18511

257.3

[M+Na-2H]-

633.14593

245.7

[M]+

612.17071

243.1

[M]-

612.17181

243.1

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

Chembl510470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe