PubChemLite - Tnf-alpha inhibitor (C32H32F3N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)OC=C(C2=O)CN(C)CCN(C)CC3=CN(C4=CC=CC=C43)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3

InChIKey

JZNXLPPJRFFECJ-UHFFFAOYSA-N

Compound name

6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one

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]+	548.25198	241.9
[M+Na]+	570.23392	250.3
[M-H]-	546.23742	251.8
[M+NH4]+	565.27852	248.4
[M+K]+	586.20786	244.6
[M+H-H2O]+	530.24196	227.3
[M+HCOO]-	592.24290	258.4
[M+CH3COO]-	606.25855	263.9
[M+Na-2H]-	568.21937	240.3
[M]+	547.24415	246.9
[M]-	547.24525	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.25198

241.9

[M+Na]+

570.23392

250.3

[M-H]-

546.23742

251.8

[M+NH4]+

565.27852

248.4

[M+K]+

586.20786

244.6

[M+H-H2O]+

530.24196

227.3

[M+HCOO]-

592.24290

258.4

[M+CH3COO]-

606.25855

263.9

[M+Na-2H]-

568.21937

240.3

[M]+

547.24415

246.9

[M]-

547.24525

246.9

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

Tnf-alpha inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe