PubChemLite - Nsc157537 (C32H36N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C1)C)C2=C(C=C(C=C2)C3=CC(=C(C=C3)N4C(=CC(=C4C)C(=O)OCC)C)C)C)C

InChI

InChI=1S/C32H36N2O4/c1-9-37-31(35)27-17-21(5)33(23(27)7)29-13-11-25(15-19(29)3)26-12-14-30(20(4)16-26)34-22(6)18-28(24(34)8)32(36)38-10-2/h11-18H,9-10H2,1-8H3

InChIKey

ZYRWPYBVOUGSAP-UHFFFAOYSA-N

Compound name

ethyl 1-[4-[4-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)-3-methylphenyl]-2-methylphenyl]-2,5-dimethylpyrrole-3-carboxylate

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]+	513.27478	228.2
[M+Na]+	535.25672	237.7
[M-H]-	511.26022	240.9
[M+NH4]+	530.30132	236.4
[M+K]+	551.23066	232.2
[M+H-H2O]+	495.26476	218.3
[M+HCOO]-	557.26570	248.0
[M+CH3COO]-	571.28135	250.7
[M+Na-2H]-	533.24217	218.0
[M]+	512.26695	238.9
[M]-	512.26805	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.27478

228.2

[M+Na]+

535.25672

237.7

[M-H]-

511.26022

240.9

[M+NH4]+

530.30132

236.4

[M+K]+

551.23066

232.2

[M+H-H2O]+

495.26476

218.3

[M+HCOO]-

557.26570

248.0

[M+CH3COO]-

571.28135

250.7

[M+Na-2H]-

533.24217

218.0

[M]+

512.26695

238.9

[M]-

512.26805

238.9

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

Nsc157537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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