PubChemLite - Schembl6844290 (C25H25FN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)C[C@H](C3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C25H25FN4O3S/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)/t22-/m1/s1

InChIKey

SPJADDPFADERBY-JOCHJYFZSA-N

Compound name

N-[(4-fluorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-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]+	481.17043	213.2
[M+Na]+	503.15237	220.3
[M-H]-	479.15587	220.7
[M+NH4]+	498.19697	220.7
[M+K]+	519.12631	214.0
[M+H-H2O]+	463.16041	202.2
[M+HCOO]-	525.16135	228.2
[M+CH3COO]-	539.17700	241.8
[M+Na-2H]-	501.13782	211.9
[M]+	480.16260	218.5
[M]-	480.16370	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17043

213.2

[M+Na]+

503.15237

220.3

[M-H]-

479.15587

220.7

[M+NH4]+

498.19697

220.7

[M+K]+

519.12631

214.0

[M+H-H2O]+

463.16041

202.2

[M+HCOO]-

525.16135

228.2

[M+CH3COO]-

539.17700

241.8

[M+Na-2H]-

501.13782

211.9

[M]+

480.16260

218.5

[M]-

480.16370

218.5

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

Schembl6844290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe