PubChemLite - Chembl4860502 (C24H25N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CN2CCC(CC2)NC(=O)C3=CC4=CC(=C(C(=C4OC3=O)C)O)[N+](=O)[O-]

InChI

InChI=1S/C24H25N3O6/c1-14-4-3-5-16(10-14)13-26-8-6-18(7-9-26)25-23(29)19-11-17-12-20(27(31)32)21(28)15(2)22(17)33-24(19)30/h3-5,10-12,18,28H,6-9,13H2,1-2H3,(H,25,29)

InChIKey

DDGHZACQVGOXOA-UHFFFAOYSA-N

Compound name

7-hydroxy-8-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-6-nitro-2-oxochromene-3-carboxamide

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]+	452.18163	207.6
[M+Na]+	474.16357	211.1
[M-H]-	450.16707	215.7
[M+NH4]+	469.20817	212.0
[M+K]+	490.13751	203.6
[M+H-H2O]+	434.17161	200.5
[M+HCOO]-	496.17255	222.8
[M+CH3COO]-	510.18820	229.8
[M+Na-2H]-	472.14902	210.0
[M]+	451.17380	205.2
[M]-	451.17490	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18163

207.6

[M+Na]+

474.16357

211.1

[M-H]-

450.16707

215.7

[M+NH4]+

469.20817

212.0

[M+K]+

490.13751

203.6

[M+H-H2O]+

434.17161

200.5

[M+HCOO]-

496.17255

222.8

[M+CH3COO]-

510.18820

229.8

[M+Na-2H]-

472.14902

210.0

[M]+

451.17380

205.2

[M]-

451.17490

205.2

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

Chembl4860502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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