PubChemLite - Bjjf078 (C27H29N3O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)N4CCC(CC4)NC(=O)C=C)OC

InChI

InChI=1S/C27H29N3O6S/c1-4-26(31)28-19-13-15-30(16-14-19)37(33,34)25-10-6-7-20-21(25)8-5-9-22(20)29-27(32)18-11-12-23(35-2)24(17-18)36-3/h4-12,17,19H,1,13-16H2,2-3H3,(H,28,31)(H,29,32)

InChIKey

IJRQXDUGUAWTNT-UHFFFAOYSA-N

Compound name

3,4-dimethoxy-N-[5-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylnaphthalen-1-yl]benzamide

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]+	524.18501	221.1
[M+Na]+	546.16695	223.5
[M-H]-	522.17045	228.4
[M+NH4]+	541.21155	225.1
[M+K]+	562.14089	219.1
[M+H-H2O]+	506.17499	210.3
[M+HCOO]-	568.17593	231.5
[M+CH3COO]-	582.19158	248.4
[M+Na-2H]-	544.15240	222.0
[M]+	523.17718	222.8
[M]-	523.17828	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.18501

221.1

[M+Na]+

546.16695

223.5

[M-H]-

522.17045

228.4

[M+NH4]+

541.21155

225.1

[M+K]+

562.14089

219.1

[M+H-H2O]+

506.17499

210.3

[M+HCOO]-

568.17593

231.5

[M+CH3COO]-

582.19158

248.4

[M+Na-2H]-

544.15240

222.0

[M]+

523.17718

222.8

[M]-

523.17828

222.8

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

Bjjf078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe