Y5we8m2jh9 (C26H26FN3O4S)

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)O

InChI

InChI=1S/C26H26FN3O4S/c1-15-28-23(24(35-15)16-8-10-17(27)11-9-16)26(34)29-12-3-2-5-18(29)14-30-22(32)13-20-19(25(30)33)6-4-7-21(20)31/h4,6-11,18,22,31-32H,2-3,5,12-14H2,1H3/t18-,22?/m0/s1

InChIKey

IPGNSJNVSLZJCQ-HXBUSHRASA-N

Compound name

2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3,5-dihydroxy-3,4-dihydroisoquinolin-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]+	496.170076	218.3
[M+Na]+	518.152018	224.2
[M-H]-	494.155524	223.7
[M+NH4]+	513.196623	222.8
[M+K]+	534.125958	216.4
[M+H-H2O]+	478.160060	207.4
[M+HCOO]-	540.161001	221.7
[M+CH3COO]-	554.176651	223.4
[M+Na-2H]-	516.137466	210.7
[M]+	495.16225142	215.2
[M]-	495.16334858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.170076

218.3

[M+Na]+

518.152018

224.2

[M-H]-

494.155524

223.7

[M+NH4]+

513.196623

222.8

[M+K]+

534.125958

216.4

[M+H-H2O]+

478.160060

207.4

[M+HCOO]-

540.161001

221.7

[M+CH3COO]-

554.176651

223.4

[M+Na-2H]-

516.137466

210.7

[M]+

495.16225142

215.2

[M]-

495.16334858

215.2

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

Y5we8m2jh9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe