PubChemLite - 882042-09-3 (C28H29N3O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=CC(=C3)C)OCC

InChI

InChI=1S/C28H29N3O6/c1-4-15-36-23-12-10-21(11-13-23)28(34)37-24-14-9-20(17-25(24)35-5-2)18-29-31-27(33)26(32)30-22-8-6-7-19(3)16-22/h6-14,16-18H,4-5,15H2,1-3H3,(H,30,32)(H,31,33)/b29-18+

InChIKey

BULAVNIIXZHZPK-RDRPBHBLSA-N

Compound name

[2-ethoxy-4-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

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]+	504.21291	223.2
[M+Na]+	526.19485	225.4
[M-H]-	502.19835	233.2
[M+NH4]+	521.23945	228.5
[M+K]+	542.16879	223.1
[M+H-H2O]+	486.20289	210.7
[M+HCOO]-	548.20383	247.1
[M+CH3COO]-	562.21948	251.1
[M+Na-2H]-	524.18030	222.3
[M]+	503.20508	228.7
[M]-	503.20618	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21291

223.2

[M+Na]+

526.19485

225.4

[M-H]-

502.19835

233.2

[M+NH4]+

521.23945

228.5

[M+K]+

542.16879

223.1

[M+H-H2O]+

486.20289

210.7

[M+HCOO]-

548.20383

247.1

[M+CH3COO]-

562.21948

251.1

[M+Na-2H]-

524.18030

222.3

[M]+

503.20508

228.7

[M]-

503.20618

228.7

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

882042-09-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe