PubChemLite - Pf-06821497 (C22H24Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)[C@@H](C4COC4)OC)Cl)OC

InChI

InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1

InChIKey

RXCVUHMIWHRLDF-HXUWFJFHSA-N

Compound name

5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-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]+	467.11351	198.2
[M+Na]+	489.09545	206.1
[M-H]-	465.09895	204.0
[M+NH4]+	484.14005	198.6
[M+K]+	505.06939	204.4
[M+H-H2O]+	449.10349	183.9
[M+HCOO]-	511.10443	200.7
[M+CH3COO]-	525.12008	234.8
[M+Na-2H]-	487.08090	195.7
[M]+	466.10568	212.7
[M]-	466.10678	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.11351

198.2

[M+Na]+

489.09545

206.1

[M-H]-

465.09895

204.0

[M+NH4]+

484.14005

198.6

[M+K]+

505.06939

204.4

[M+H-H2O]+

449.10349

183.9

[M+HCOO]-

511.10443

200.7

[M+CH3COO]-

525.12008

234.8

[M+Na-2H]-

487.08090

195.7

[M]+

466.10568

212.7

[M]-

466.10678

212.7

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

Pf-06821497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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