PubChemLite - 83607-08-3 (C30H36N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C

InChI

InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3

InChIKey

QHZVCUYLHZZXQD-UHFFFAOYSA-N

Compound name

diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-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]+	553.25448	229.3
[M+Na]+	575.23642	236.6
[M-H]-	551.23992	238.7
[M+NH4]+	570.28102	235.6
[M+K]+	591.21036	235.2
[M+H-H2O]+	535.24446	220.8
[M+HCOO]-	597.24540	247.9
[M+CH3COO]-	611.26105	255.1
[M+Na-2H]-	573.22187	218.6
[M]+	552.24665	244.5
[M]-	552.24775	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.25448

229.3

[M+Na]+

575.23642

236.6

[M-H]-

551.23992

238.7

[M+NH4]+

570.28102

235.6

[M+K]+

591.21036

235.2

[M+H-H2O]+

535.24446

220.8

[M+HCOO]-

597.24540

247.9

[M+CH3COO]-

611.26105

255.1

[M+Na-2H]-

573.22187

218.6

[M]+

552.24665

244.5

[M]-

552.24775

244.5

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

83607-08-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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