PubChemLite - Chembl296195 (C26H28N4O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4N(C5=CC=CC=C35)C)O

InChI

InChI=1S/C26H28N4O5/c1-3-15-14-30(26(34)28-24(15)32)22-12-20(31)21(35-22)13-27-25(33)23-16-8-4-6-10-18(16)29(2)19-11-7-5-9-17(19)23/h4-11,14,20-23,31H,3,12-13H2,1-2H3,(H,27,33)(H,28,32,34)/t20-,21+,22+/m0/s1

InChIKey

YIZYYJUDHVJPME-BHDDXSALSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-10-methyl-9H-acridine-9-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]+	477.21324	216.8
[M+Na]+	499.19518	223.6
[M-H]-	475.19868	222.9
[M+NH4]+	494.23978	221.0
[M+K]+	515.16912	217.6
[M+H-H2O]+	459.20322	205.7
[M+HCOO]-	521.20416	227.1
[M+CH3COO]-	535.21981	223.0
[M+Na-2H]-	497.18063	214.6
[M]+	476.20541	216.6
[M]-	476.20651	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21324

216.8

[M+Na]+

499.19518

223.6

[M-H]-

475.19868

222.9

[M+NH4]+

494.23978

221.0

[M+K]+

515.16912

217.6

[M+H-H2O]+

459.20322

205.7

[M+HCOO]-

521.20416

227.1

[M+CH3COO]-

535.21981

223.0

[M+Na-2H]-

497.18063

214.6

[M]+

476.20541

216.6

[M]-

476.20651

216.6

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

Chembl296195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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