PubChemLite - 618444-13-6 (C36H30N2O5)

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)C5=CC=CC=C5)C6=C(C=CC=N6)C=C3

InChI

InChI=1S/C36H30N2O5/c1-21(2)42-35(40)29-28-19-18-26-15-14-25-11-8-20-37-31(25)32(26)38(28)33(30(29)36(41)43-22(3)4)34(39)27-16-12-24(13-17-27)23-9-6-5-7-10-23/h5-22H,1-4H3

InChIKey

BSRIUADTXXRSJP-UHFFFAOYSA-N

Compound name

dipropan-2-yl 11-(4-phenylbenzoyl)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]+	571.22273	241.7
[M+Na]+	593.20467	247.1
[M-H]-	569.20817	251.4
[M+NH4]+	588.24927	245.7
[M+K]+	609.17861	242.0
[M+H-H2O]+	553.21271	228.7
[M+HCOO]-	615.21365	254.5
[M+CH3COO]-	629.22930	247.2
[M+Na-2H]-	591.19012	238.6
[M]+	570.21490	248.8
[M]-	570.21600	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.22273

241.7

[M+Na]+

593.20467

247.1

[M-H]-

569.20817

251.4

[M+NH4]+

588.24927

245.7

[M+K]+

609.17861

242.0

[M+H-H2O]+

553.21271

228.7

[M+HCOO]-

615.21365

254.5

[M+CH3COO]-

629.22930

247.2

[M+Na-2H]-

591.19012

238.6

[M]+

570.21490

248.8

[M]-

570.21600

248.8

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

618444-13-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe