PubChemLite - 864972-21-4 (C23H26FN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC2=CC3=C(C[C@@]2(C1)C(=O)OC)C=NN3C4=CC=C(C=C4)F

InChI

InChI=1S/C23H26FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1

InChIKey

OGTNXHPHLOCRNH-QHCPKHFHSA-N

Compound name

6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline-4a,6-dicarboxylate

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]+	428.19801	205.0
[M+Na]+	450.17995	211.7
[M-H]-	426.18345	207.8
[M+NH4]+	445.22455	216.3
[M+K]+	466.15389	207.6
[M+H-H2O]+	410.18799	194.5
[M+HCOO]-	472.18893	214.4
[M+CH3COO]-	486.20458	226.3
[M+Na-2H]-	448.16540	205.3
[M]+	427.19018	205.7
[M]-	427.19128	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.19801

205.0

[M+Na]+

450.17995

211.7

[M-H]-

426.18345

207.8

[M+NH4]+

445.22455

216.3

[M+K]+

466.15389

207.6

[M+H-H2O]+

410.18799

194.5

[M+HCOO]-

472.18893

214.4

[M+CH3COO]-

486.20458

226.3

[M+Na-2H]-

448.16540

205.3

[M]+

427.19018

205.7

[M]-

427.19128

205.7

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

864972-21-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe