PubChemLite - Chembl47089 (C25H25N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35)O

InChI

InChI=1S/C25H25N3O6/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)20(34-21)12-26-24(31)22-15-7-3-5-9-18(15)33-19-10-6-4-8-16(19)22/h3-10,13,17,20-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,20+,21+/m0/s1

InChIKey

BSPCELJBUAMHEE-IOMROCGXSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-xanthene-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]+	464.18163	210.4
[M+Na]+	486.16357	216.9
[M-H]-	462.16707	218.3
[M+NH4]+	481.20817	214.9
[M+K]+	502.13751	213.1
[M+H-H2O]+	446.17161	200.1
[M+HCOO]-	508.17255	221.7
[M+CH3COO]-	522.18820	217.5
[M+Na-2H]-	484.14902	210.0
[M]+	463.17380	211.1
[M]-	463.17490	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18163

210.4

[M+Na]+

486.16357

216.9

[M-H]-

462.16707

218.3

[M+NH4]+

481.20817

214.9

[M+K]+

502.13751

213.1

[M+H-H2O]+

446.17161

200.1

[M+HCOO]-

508.17255

221.7

[M+CH3COO]-

522.18820

217.5

[M+Na-2H]-

484.14902

210.0

[M]+

463.17380

211.1

[M]-

463.17490

211.1

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

Chembl47089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe