PubChemLite - 618070-20-5 (C30H24N2O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC3=C(C(=C(N3C=N2)C(=O)C4=CC=CC5=CC=CC=C54)C(=O)OC)C(=O)OC)OC

InChI

InChI=1S/C30H24N2O7/c1-36-23-13-12-18(14-24(23)37-2)21-15-22-25(29(34)38-3)26(30(35)39-4)27(32(22)16-31-21)28(33)20-11-7-9-17-8-5-6-10-19(17)20/h5-16H,1-4H3

InChIKey

JQMKZQQYMWVWLJ-UHFFFAOYSA-N

Compound name

dimethyl 3-(3,4-dimethoxyphenyl)-7-(naphthalene-1-carbonyl)pyrrolo[1,2-c]pyrimidine-5,6-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]+	525.16558	226.4
[M+Na]+	547.14752	234.0
[M-H]-	523.15102	236.3
[M+NH4]+	542.19212	232.1
[M+K]+	563.12146	230.8
[M+H-H2O]+	507.15556	214.4
[M+HCOO]-	569.15650	243.0
[M+CH3COO]-	583.17215	247.9
[M+Na-2H]-	545.13297	224.6
[M]+	524.15775	236.4
[M]-	524.15885	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.16558

226.4

[M+Na]+

547.14752

234.0

[M-H]-

523.15102

236.3

[M+NH4]+

542.19212

232.1

[M+K]+

563.12146

230.8

[M+H-H2O]+

507.15556

214.4

[M+HCOO]-

569.15650

243.0

[M+CH3COO]-

583.17215

247.9

[M+Na-2H]-

545.13297

224.6

[M]+

524.15775

236.4

[M]-

524.15885

236.4

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

618070-20-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe