PubChemLite - Chembl265377 (C25H24N2O7)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)/C(=C/C(=O)C(=O)O)/O)CC3=CC=CC=C3

InChI

InChI=1S/C25H24N2O7/c1-2-19-20(12-16-6-4-3-5-7-16)27(25(33)26-23(19)30)15-34-14-17-8-10-18(11-9-17)21(28)13-22(29)24(31)32/h3-11,13,28H,2,12,14-15H2,1H3,(H,31,32)(H,26,30,33)/b21-13-

InChIKey

OFJVFAUNIQBJCP-BKUYFWCQSA-N

Compound name

(Z)-4-[4-[(6-benzyl-5-ethyl-2,4-dioxopyrimidin-1-yl)methoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

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]+	465.16564	207.8
[M+Na]+	487.14758	212.9
[M-H]-	463.15108	211.0
[M+NH4]+	482.19218	210.2
[M+K]+	503.12152	207.3
[M+H-H2O]+	447.15562	196.7
[M+HCOO]-	509.15656	221.4
[M+CH3COO]-	523.17221	229.2
[M+Na-2H]-	485.13303	205.0
[M]+	464.15781	209.8
[M]-	464.15891	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.16564

207.8

[M+Na]+

487.14758

212.9

[M-H]-

463.15108

211.0

[M+NH4]+

482.19218

210.2

[M+K]+

503.12152

207.3

[M+H-H2O]+

447.15562

196.7

[M+HCOO]-

509.15656

221.4

[M+CH3COO]-

523.17221

229.2

[M+Na-2H]-

485.13303

205.0

[M]+

464.15781

209.8

[M]-

464.15891

209.8

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

Chembl265377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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