PubChemLite - Chembl4847681 (C23H22N4O8)

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)[N+](=O)[O-]

InChI

InChI=1S/C23H22N4O8/c1-13-20(28)19(27(33)34)11-15-10-18(23(30)35-21(13)15)22(29)24-16-6-8-25(9-7-16)12-14-2-4-17(5-3-14)26(31)32/h2-5,10-11,16,28H,6-9,12H2,1H3,(H,24,29)

InChIKey

PDCRRMLLSZURHC-UHFFFAOYSA-N

Compound name

7-hydroxy-8-methyl-6-nitro-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-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]+	483.15105	210.0
[M+Na]+	505.13299	210.6
[M-H]-	481.13649	217.5
[M+NH4]+	500.17759	211.4
[M+K]+	521.10693	199.9
[M+H-H2O]+	465.14103	206.6
[M+HCOO]-	527.14197	225.3
[M+CH3COO]-	541.15762	228.0
[M+Na-2H]-	503.11844	215.7
[M]+	482.14322	205.3
[M]-	482.14432	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15105

210.0

[M+Na]+

505.13299

210.6

[M-H]-

481.13649

217.5

[M+NH4]+

500.17759

211.4

[M+K]+

521.10693

199.9

[M+H-H2O]+

465.14103

206.6

[M+HCOO]-

527.14197

225.3

[M+CH3COO]-

541.15762

228.0

[M+Na-2H]-

503.11844

215.7

[M]+

482.14322

205.3

[M]-

482.14432

205.3

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

Chembl4847681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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