PubChemLite - 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]+	478.15953	214.5
[M+Na]+	500.14147	229.7
[M+NH4]+	495.18607	220.5
[M+K]+	516.11541	221.3
[M-H]-	476.14497	219.7
[M+Na-2H]-	498.12692	222.0
[M]+	477.15170	218.6
[M]-	477.15280	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15953

214.5

[M+Na]+

500.14147

229.7

[M+NH4]+

495.18607

220.5

[M+K]+

516.11541

221.3

[M-H]-

476.14497

219.7

[M+Na-2H]-

498.12692

222.0

[M]+

477.15170

218.6

[M]-

477.15280

218.6

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