PubChemLite - 1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-(4-nitrophenyl)-, [(1e)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide (C25H26N4O7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)CN2C(=C(C=C2C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC)C)O

InChI

InChI=1S/C25H26N4O7/c1-4-35-23-12-17(6-11-22(23)30)14-26-27-24(31)15-28-16(3)20(25(32)36-5-2)13-21(28)18-7-9-19(10-8-18)29(33)34/h6-14,30H,4-5,15H2,1-3H3,(H,27,31)/b26-14+

InChIKey

ISPRCLMBHLEAKQ-VULFUBBASA-N

Compound name

ethyl 1-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methyl-5-(4-nitrophenyl)pyrrole-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]+	495.18743	217.3
[M+Na]+	517.16937	220.1
[M-H]-	493.17287	226.1
[M+NH4]+	512.21397	222.6
[M+K]+	533.14331	213.1
[M+H-H2O]+	477.17741	210.7
[M+HCOO]-	539.17835	240.5
[M+CH3COO]-	553.19400	239.2
[M+Na-2H]-	515.15482	217.5
[M]+	494.17960	221.1
[M]-	494.18070	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18743

217.3

[M+Na]+

517.16937

220.1

[M-H]-

493.17287

226.1

[M+NH4]+

512.21397

222.6

[M+K]+

533.14331

213.1

[M+H-H2O]+

477.17741

210.7

[M+HCOO]-

539.17835

240.5

[M+CH3COO]-

553.19400

239.2

[M+Na-2H]-

515.15482

217.5

[M]+

494.17960

221.1

[M]-

494.18070

221.1

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

1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-(4-nitrophenyl)-, [(1e)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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