U255mwn7r9 (C26H24FN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CN4C=CC5=C(C4=O)C=CC=C5O

InChI

InChI=1S/C26H24FN3O3S/c1-16-28-23(24(34-16)17-8-10-18(27)11-9-17)26(33)30-13-3-2-5-19(30)15-29-14-12-20-21(25(29)32)6-4-7-22(20)31/h4,6-12,14,19,31H,2-3,5,13,15H2,1H3/t19-/m0/s1

InChIKey

GKLCFHOWTGKAFS-IBGZPJMESA-N

Compound name

2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-5-hydroxyisoquinolin-1-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]+	478.159526	214.6
[M+Na]+	500.141468	223.5
[M-H]-	476.144974	222.4
[M+NH4]+	495.186073	220.7
[M+K]+	516.115408	214.9
[M+H-H2O]+	460.149510	203.0
[M+HCOO]-	522.150451	223.6
[M+CH3COO]-	536.166101	221.7
[M+Na-2H]-	498.126916	210.1
[M]+	477.15170142	215.3
[M]-	477.15279858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.159526

214.6

[M+Na]+

500.141468

223.5

[M-H]-

476.144974

222.4

[M+NH4]+

495.186073

220.7

[M+K]+

516.115408

214.9

[M+H-H2O]+

460.149510

203.0

[M+HCOO]-

522.150451

223.6

[M+CH3COO]-

536.166101

221.7

[M+Na-2H]-

498.126916

210.1

[M]+

477.15170142

215.3

[M]-

477.15279858

215.3

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

U255mwn7r9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe