PubChemLite - Nsc647426 (C30H31N3O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC/C(=N\NC2=CC=CC=C2)/CC(C3=CC=CC=C3)C4=C(C5=CC=CC=C5OC4=O)O

InChI

InChI=1S/C30H31N3O3/c34-29-25-15-7-8-16-27(25)36-30(35)28(29)26(22-11-3-1-4-12-22)21-24(17-20-33-18-9-10-19-33)32-31-23-13-5-2-6-14-23/h1-8,11-16,26,31,34H,9-10,17-21H2/b32-24+

InChIKey

FFMALAORSVKWSR-FEZSWGLMSA-N

Compound name

4-hydroxy-3-[(3Z)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one

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]+	482.24382	216.1
[M+Na]+	504.22576	217.6
[M-H]-	480.22926	227.3
[M+NH4]+	499.27036	221.2
[M+K]+	520.19970	212.2
[M+H-H2O]+	464.23380	203.8
[M+HCOO]-	526.23474	233.4
[M+CH3COO]-	540.25039	222.3
[M+Na-2H]-	502.21121	216.1
[M]+	481.23599	214.1
[M]-	481.23709	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.24382

216.1

[M+Na]+

504.22576

217.6

[M-H]-

480.22926

227.3

[M+NH4]+

499.27036

221.2

[M+K]+

520.19970

212.2

[M+H-H2O]+

464.23380

203.8

[M+HCOO]-

526.23474

233.4

[M+CH3COO]-

540.25039

222.3

[M+Na-2H]-

502.21121

216.1

[M]+

481.23599

214.1

[M]-

481.23709

214.1

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

Nsc647426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe