Diisopropyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate (C30H25FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)F)C5=C(C=CC=N5)C=C3

InChI

InChI=1S/C30H25FN2O5/c1-16(2)37-29(35)23-22-14-11-19-8-7-18-6-5-15-32-25(18)26(19)33(22)27(24(23)30(36)38-17(3)4)28(34)20-9-12-21(31)13-10-20/h5-17H,1-4H3

InChIKey

PLSGVDMWYMXFDD-UHFFFAOYSA-N

Compound name

dipropan-2-yl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-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]+	513.182016	225.0
[M+Na]+	535.163958	232.8
[M-H]-	511.167464	231.2
[M+NH4]+	530.208563	232.4
[M+K]+	551.137898	228.0
[M+H-H2O]+	495.172000	213.4
[M+HCOO]-	557.172941	238.2
[M+CH3COO]-	571.188591	247.9
[M+Na-2H]-	533.149406	222.3
[M]+	512.17419142	232.7
[M]-	512.17528858	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.182016

225.0

[M+Na]+

535.163958

232.8

[M-H]-

511.167464

231.2

[M+NH4]+

530.208563

232.4

[M+K]+

551.137898

228.0

[M+H-H2O]+

495.172000

213.4

[M+HCOO]-

557.172941

238.2

[M+CH3COO]-

571.188591

247.9

[M+Na-2H]-

533.149406

222.3

[M]+

512.17419142

232.7

[M]-

512.17528858

232.7

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

Diisopropyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe