PubChemLite - 380182-00-3 (C30H26FN3O2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C(C3=C(N2)CCCC3=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H26FN3O2/c1-19-27-28(21-10-16-24(17-11-21)36-18-20-6-3-2-4-7-20)29-25(8-5-9-26(29)35)32-30(27)34(33-19)23-14-12-22(31)13-15-23/h2-4,6-7,10-17,28,32H,5,8-9,18H2,1H3

InChIKey

CUJMLZAITJHQNC-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[3,4-b]quinolin-5-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]+	480.20818	221.2
[M+Na]+	502.19012	228.0
[M-H]-	478.19362	228.4
[M+NH4]+	497.23472	226.6
[M+K]+	518.16406	217.8
[M+H-H2O]+	462.19816	206.3
[M+HCOO]-	524.19910	231.4
[M+CH3COO]-	538.21475	226.8
[M+Na-2H]-	500.17557	218.2
[M]+	479.20035	217.2
[M]-	479.20145	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.20818

221.2

[M+Na]+

502.19012

228.0

[M-H]-

478.19362

228.4

[M+NH4]+

497.23472

226.6

[M+K]+

518.16406

217.8

[M+H-H2O]+

462.19816

206.3

[M+HCOO]-

524.19910

231.4

[M+CH3COO]-

538.21475

226.8

[M+Na-2H]-

500.17557

218.2

[M]+

479.20035

217.2

[M]-

479.20145

217.2

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

380182-00-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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