PubChemLite - 853317-52-9 (C32H22N2O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C6=C(C=CC=N6)C=C3

InChI

InChI=1S/C32H22N2O5/c1-38-31(36)25-24-17-16-22-13-12-21-9-6-18-33-27(21)28(22)34(24)29(26(25)32(37)39-2)30(35)23-14-10-20(11-15-23)19-7-4-3-5-8-19/h3-18H,1-2H3

InChIKey

RTPSMKBCYFTVFA-UHFFFAOYSA-N

Compound name

dimethyl 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]+	515.16018	226.7
[M+Na]+	537.14212	235.0
[M-H]-	513.14562	237.2
[M+NH4]+	532.18672	233.3
[M+K]+	553.11606	229.0
[M+H-H2O]+	497.15016	213.8
[M+HCOO]-	559.15110	242.9
[M+CH3COO]-	573.16675	234.2
[M+Na-2H]-	535.12757	227.4
[M]+	514.15235	233.7
[M]-	514.15345	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.16018

226.7

[M+Na]+

537.14212

235.0

[M-H]-

513.14562

237.2

[M+NH4]+

532.18672

233.3

[M+K]+

553.11606

229.0

[M+H-H2O]+

497.15016

213.8

[M+HCOO]-

559.15110

242.9

[M+CH3COO]-

573.16675

234.2

[M+Na-2H]-

535.12757

227.4

[M]+

514.15235

233.7

[M]-

514.15345

233.7

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

853317-52-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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