PubChemLite - 663-470-1 (C24H21FN2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H]1[C@H]2C3=CC=CC=C3C=NN2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H21FN2O5/c1-3-31-23(29)18-19(24(30)32-4-2)21(22(28)14-9-11-16(25)12-10-14)27-20(18)17-8-6-5-7-15(17)13-26-27/h5-13,18,20H,3-4H2,1-2H3/t18-,20-/m1/s1

InChIKey

VLWHHOZMHHJZPJ-UYAOXDASSA-N

Compound name

diethyl (1R,10bS)-3-(4-fluorobenzoyl)-1,10b-dihydropyrrolo[2,1-a]phthalazine-1,2-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]+	437.15074	203.6
[M+Na]+	459.13268	210.6
[M-H]-	435.13618	208.1
[M+NH4]+	454.17728	213.6
[M+K]+	475.10662	206.1
[M+H-H2O]+	419.14072	192.9
[M+HCOO]-	481.14166	217.7
[M+CH3COO]-	495.15731	230.7
[M+Na-2H]-	457.11813	201.4
[M]+	436.14291	207.6
[M]-	436.14401	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15074

203.6

[M+Na]+

459.13268

210.6

[M-H]-

435.13618

208.1

[M+NH4]+

454.17728

213.6

[M+K]+

475.10662

206.1

[M+H-H2O]+

419.14072

192.9

[M+HCOO]-

481.14166

217.7

[M+CH3COO]-

495.15731

230.7

[M+Na-2H]-

457.11813

201.4

[M]+

436.14291

207.6

[M]-

436.14401

207.6

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

663-470-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe