PubChemLite - Sebetralstat (C26H26FN5O4)

Structural Information

Molecular Formula

SMILES

COCC1=NN(C=C1C(=O)NCC2=NC=CC(=C2F)OC)CC3=CC=C(C=C3)CN4C=CC=CC4=O

InChI

InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)

InChIKey

KGMPDQIYDKKXRD-UHFFFAOYSA-N

Compound name

N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxopyridin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

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]+	492.20415	218.4
[M+Na]+	514.18609	225.6
[M-H]-	490.18959	225.4
[M+NH4]+	509.23069	220.8
[M+K]+	530.16003	218.7
[M+H-H2O]+	474.19413	203.6
[M+HCOO]-	536.19507	236.0
[M+CH3COO]-	550.21072	241.7
[M+Na-2H]-	512.17154	216.9
[M]+	491.19632	222.7
[M]-	491.19742	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.20415

218.4

[M+Na]+

514.18609

225.6

[M-H]-

490.18959

225.4

[M+NH4]+

509.23069

220.8

[M+K]+

530.16003

218.7

[M+H-H2O]+

474.19413

203.6

[M+HCOO]-

536.19507

236.0

[M+CH3COO]-

550.21072

241.7

[M+Na-2H]-

512.17154

216.9

[M]+

491.19632

222.7

[M]-

491.19742

222.7

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

Sebetralstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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