PubChemLite - Chembl4869341 (C24H24N4O7)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3CCN(CC3)CC4=CC=C(C=C4)C(=O)N

InChI

InChI=1S/C24H24N4O7/c1-13-20(29)19(28(33)34)11-16-10-18(24(32)35-21(13)16)23(31)26-17-6-8-27(9-7-17)12-14-2-4-15(5-3-14)22(25)30/h2-5,10-11,17,29H,6-9,12H2,1H3,(H2,25,30)(H,26,31)

InChIKey

KDKPLMSYGHTXDR-UHFFFAOYSA-N

Compound name

N-[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl]-7-hydroxy-8-methyl-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]+	481.17178	211.1
[M+Na]+	503.15372	213.2
[M-H]-	479.15722	218.6
[M+NH4]+	498.19832	213.3
[M+K]+	519.12766	206.5
[M+H-H2O]+	463.16176	203.9
[M+HCOO]-	525.16270	225.9
[M+CH3COO]-	539.17835	237.2
[M+Na-2H]-	501.13917	212.9
[M]+	480.16395	207.2
[M]-	480.16505	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17178

211.1

[M+Na]+

503.15372

213.2

[M-H]-

479.15722

218.6

[M+NH4]+

498.19832

213.3

[M+K]+

519.12766

206.5

[M+H-H2O]+

463.16176

203.9

[M+HCOO]-

525.16270

225.9

[M+CH3COO]-

539.17835

237.2

[M+Na-2H]-

501.13917

212.9

[M]+

480.16395

207.2

[M]-

480.16505

207.2

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

Chembl4869341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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