PubChemLite - Chembl388707 (C26H26N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)C1=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/C26H26N2O7/c1-16(2)23-20(12-17-6-4-3-5-7-17)28(26(34)27-24(23)31)15-35-14-18-8-10-19(11-9-18)21(29)13-22(30)25(32)33/h3-11,13,16,29H,12,14-15H2,1-2H3,(H,32,33)(H,27,31,34)/b21-13-

InChIKey

CPGSOOBTOUKZBQ-BKUYFWCQSA-N

Compound name

(Z)-4-[4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-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]+	479.18128	211.0
[M+Na]+	501.16322	215.3
[M-H]-	477.16672	214.1
[M+NH4]+	496.20782	212.8
[M+K]+	517.13716	210.3
[M+H-H2O]+	461.17126	200.0
[M+HCOO]-	523.17220	223.3
[M+CH3COO]-	537.18785	233.0
[M+Na-2H]-	499.14867	206.8
[M]+	478.17345	212.8
[M]-	478.17455	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18128

211.0

[M+Na]+

501.16322

215.3

[M-H]-

477.16672

214.1

[M+NH4]+

496.20782

212.8

[M+K]+

517.13716

210.3

[M+H-H2O]+

461.17126

200.0

[M+HCOO]-

523.17220

223.3

[M+CH3COO]-

537.18785

233.0

[M+Na-2H]-

499.14867

206.8

[M]+

478.17345

212.8

[M]-

478.17455

212.8

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

Chembl388707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe