PubChemLite - 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]+	496.17008	219.6
[M+Na]+	518.15202	231.4
[M+NH4]+	513.19662	224.5
[M+K]+	534.12596	224.8
[M-H]-	494.15552	223.3
[M+Na-2H]-	516.13747	223.5
[M]+	495.16225	222.5
[M]-	495.16335	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.17008

219.6

[M+Na]+

518.15202

231.4

[M+NH4]+

513.19662

224.5

[M+K]+

534.12596

224.8

[M-H]-

494.15552

223.3

[M+Na-2H]-

516.13747

223.5

[M]+

495.16225

222.5

[M]-

495.16335

222.5

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