PubChemLite - Chembl47041 (C26H27N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4CC5=CC=CC=C35)O

InChI

InChI=1S/C26H27N3O5/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/h3-10,14,20-23,30H,2,11-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1

InChIKey

KZHVBXSDVWXBGY-BHDDXSALSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9,10-dihydroanthracene-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]+	462.20235	210.6
[M+Na]+	484.18429	216.6
[M-H]-	460.18779	217.5
[M+NH4]+	479.22889	216.5
[M+K]+	500.15823	210.8
[M+H-H2O]+	444.19233	200.1
[M+HCOO]-	506.19327	222.3
[M+CH3COO]-	520.20892	217.3
[M+Na-2H]-	482.16974	209.3
[M]+	461.19452	209.5
[M]-	461.19562	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.20235

210.6

[M+Na]+

484.18429

216.6

[M-H]-

460.18779

217.5

[M+NH4]+

479.22889

216.5

[M+K]+

500.15823

210.8

[M+H-H2O]+

444.19233

200.1

[M+HCOO]-

506.19327

222.3

[M+CH3COO]-

520.20892

217.3

[M+Na-2H]-

482.16974

209.3

[M]+

461.19452

209.5

[M]-

461.19562

209.5

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

Chembl47041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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