PubChemLite - Chembl144939 (C25H21F3N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C(=O)OC2C(CN3C=C(C(=O)NC3=O)C(F)(F)F)O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H21F3N2O7/c26-25(27,28)17-11-30(24(34)29-22(17)32)12-18(31)19-20(35-13-15-7-3-1-4-8-15)21(23(33)37-19)36-14-16-9-5-2-6-10-16/h1-11,18-19,31H,12-14H2,(H,29,32,34)

InChIKey

XQYUVMVRDMYRBF-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-2-[5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

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]+	519.13735	217.4
[M+Na]+	541.11929	224.4
[M-H]-	517.12279	222.6
[M+NH4]+	536.16389	218.8
[M+K]+	557.09323	219.8
[M+H-H2O]+	501.12733	203.9
[M+HCOO]-	563.12827	228.8
[M+CH3COO]-	577.14392	236.9
[M+Na-2H]-	539.10474	215.0
[M]+	518.12952	218.0
[M]-	518.13062	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.13735

217.4

[M+Na]+

541.11929

224.4

[M-H]-

517.12279

222.6

[M+NH4]+

536.16389

218.8

[M+K]+

557.09323

219.8

[M+H-H2O]+

501.12733

203.9

[M+HCOO]-

563.12827

228.8

[M+CH3COO]-

577.14392

236.9

[M+Na-2H]-

539.10474

215.0

[M]+

518.12952

218.0

[M]-

518.13062

218.0

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

Chembl144939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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