PubChemLite - Rp 61969 (C25H24FNO4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=C(C2=CC=CC=C2C1=O)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O

InChI

InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1

InChIKey

NNYJKTFIAUUWRQ-MCBHFWOFSA-N

Compound name

4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-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]+	422.17623	203.6
[M+Na]+	444.15817	211.1
[M-H]-	420.16167	210.7
[M+NH4]+	439.20277	211.1
[M+K]+	460.13211	205.3
[M+H-H2O]+	404.16621	191.9
[M+HCOO]-	466.16715	215.9
[M+CH3COO]-	480.18280	228.0
[M+Na-2H]-	442.14362	201.5
[M]+	421.16840	202.0
[M]-	421.16950	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17623

203.6

[M+Na]+

444.15817

211.1

[M-H]-

420.16167

210.7

[M+NH4]+

439.20277

211.1

[M+K]+

460.13211

205.3

[M+H-H2O]+

404.16621

191.9

[M+HCOO]-

466.16715

215.9

[M+CH3COO]-

480.18280

228.0

[M+Na-2H]-

442.14362

201.5

[M]+

421.16840

202.0

[M]-

421.16950

202.0

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

Rp 61969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe