PubChemLite - Nsc647411 (C28H29N3O3)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC1=CC=CC=C1)/C(CN(C)C)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C28H29N3O3/c1-19(29-30-21-14-8-5-9-15-21)23(18-31(2)3)25(20-12-6-4-7-13-20)26-27(32)22-16-10-11-17-24(22)34-28(26)33/h4-17,23,25,30,32H,18H2,1-3H3/b29-19+

InChIKey

CKJYYVNDXWHQBU-VUTHCHCSSA-N

Compound name

3-[(3E)-2-[(dimethylamino)methyl]-1-phenyl-3-(phenylhydrazinylidene)butyl]-4-hydroxychromen-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]+	456.22818	214.1
[M+Na]+	478.21012	216.4
[M-H]-	454.21362	225.3
[M+NH4]+	473.25472	220.6
[M+K]+	494.18406	213.8
[M+H-H2O]+	438.21816	202.2
[M+HCOO]-	500.21910	234.6
[M+CH3COO]-	514.23475	246.2
[M+Na-2H]-	476.19557	215.9
[M]+	455.22035	215.5
[M]-	455.22145	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.22818

214.1

[M+Na]+

478.21012

216.4

[M-H]-

454.21362

225.3

[M+NH4]+

473.25472

220.6

[M+K]+

494.18406

213.8

[M+H-H2O]+

438.21816

202.2

[M+HCOO]-

500.21910

234.6

[M+CH3COO]-

514.23475

246.2

[M+Na-2H]-

476.19557

215.9

[M]+

455.22035

215.5

[M]-

455.22145

215.5

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

Nsc647411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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