PubChemLite - Chembl176768 (C25H25N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4C5=CC=CC=C35)O

InChI

InChI=1S/C25H25N3O5/c1-2-14-13-28(25(32)27-23(14)30)21-11-19(29)20(33-21)12-26-24(31)22-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22/h3-10,13,19-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t19-,20+,21+/m0/s1

InChIKey

VOTKYKWFOAKIKJ-PWRODBHTSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-fluorene-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]+	448.18668	205.4
[M+Na]+	470.16862	212.6
[M-H]-	446.17212	213.6
[M+NH4]+	465.21322	214.2
[M+K]+	486.14256	207.2
[M+H-H2O]+	430.17666	196.9
[M+HCOO]-	492.17760	220.0
[M+CH3COO]-	506.19325	213.6
[M+Na-2H]-	468.15407	202.9
[M]+	447.17885	206.6
[M]-	447.17995	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18668

205.4

[M+Na]+

470.16862

212.6

[M-H]-

446.17212

213.6

[M+NH4]+

465.21322

214.2

[M+K]+

486.14256

207.2

[M+H-H2O]+

430.17666

196.9

[M+HCOO]-

492.17760

220.0

[M+CH3COO]-

506.19325

213.6

[M+Na-2H]-

468.15407

202.9

[M]+

447.17885

206.6

[M]-

447.17995

206.6

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

Chembl176768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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