PubChemLite - Chembl417528 (C26H25N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3=C4C=CC=CC4=CC5=CC=CC=C53)O

InChI

InChI=1S/C26H25N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-11,14,20-22,30H,2,12-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1

InChIKey

JPKQQBGKMGPCLH-BHDDXSALSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-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]+	460.18668	210.1
[M+Na]+	482.16862	218.0
[M-H]-	458.17212	217.9
[M+NH4]+	477.21322	216.3
[M+K]+	498.14256	212.0
[M+H-H2O]+	442.17666	199.4
[M+HCOO]-	504.17760	224.6
[M+CH3COO]-	518.19325	217.8
[M+Na-2H]-	480.15407	210.6
[M]+	459.17885	211.7
[M]-	459.17995	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18668

210.1

[M+Na]+

482.16862

218.0

[M-H]-

458.17212

217.9

[M+NH4]+

477.21322

216.3

[M+K]+

498.14256

212.0

[M+H-H2O]+

442.17666

199.4

[M+HCOO]-

504.17760

224.6

[M+CH3COO]-

518.19325

217.8

[M+Na-2H]-

480.15407

210.6

[M]+

459.17885

211.7

[M]-

459.17995

211.7

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

Chembl417528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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