PubChemLite - 882865-85-2 (C30H25ClN2O5)

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)Cl)C5=C(C=CC=N5)C=C3

InChI

InChI=1S/C30H25ClN2O5/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

ZZFSABXPZVNMLH-UHFFFAOYSA-N

Compound name

dipropan-2-yl 11-(4-chlorobenzoyl)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]+	529.15248	225.8
[M+Na]+	551.13442	234.4
[M-H]-	527.13792	233.3
[M+NH4]+	546.17902	233.8
[M+K]+	567.10836	229.1
[M+H-H2O]+	511.14246	215.7
[M+HCOO]-	573.14340	235.8
[M+CH3COO]-	587.15905	233.4
[M+Na-2H]-	549.11987	223.6
[M]+	528.14465	237.2
[M]-	528.14575	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15248

225.8

[M+Na]+

551.13442

234.4

[M-H]-

527.13792

233.3

[M+NH4]+

546.17902

233.8

[M+K]+

567.10836

229.1

[M+H-H2O]+

511.14246

215.7

[M+HCOO]-

573.14340

235.8

[M+CH3COO]-

587.15905

233.4

[M+Na-2H]-

549.11987

223.6

[M]+

528.14465

237.2

[M]-

528.14575

237.2

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

882865-85-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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