PubChemLite - Chembl243536 (C28H30N2O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=O)N2COCC3=CC=C(C=C3)/C(=C/C(=O)C(=O)O)/O)C(C)C)C

InChI

InChI=1S/C28H30N2O7/c1-16(2)25-22(12-20-10-17(3)9-18(4)11-20)30(28(36)29-26(25)33)15-37-14-19-5-7-21(8-6-19)23(31)13-24(32)27(34)35/h5-11,13,16,31H,12,14-15H2,1-4H3,(H,34,35)(H,29,33,36)/b23-13-

InChIKey

NQUXOEJXSUPMSF-QRVIBDJDSA-N

Compound name

(Z)-4-[4-[[6-[(3,5-dimethylphenyl)methyl]-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]+	507.21258	219.3
[M+Na]+	529.19452	224.4
[M-H]-	505.19802	222.8
[M+NH4]+	524.23912	220.5
[M+K]+	545.16846	219.4
[M+H-H2O]+	489.20256	208.4
[M+HCOO]-	551.20350	230.8
[M+CH3COO]-	565.21915	241.6
[M+Na-2H]-	527.17997	212.7
[M]+	506.20475	222.6
[M]-	506.20585	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.21258

219.3

[M+Na]+

529.19452

224.4

[M-H]-

505.19802

222.8

[M+NH4]+

524.23912

220.5

[M+K]+

545.16846

219.4

[M+H-H2O]+

489.20256

208.4

[M+HCOO]-

551.20350

230.8

[M+CH3COO]-

565.21915

241.6

[M+Na-2H]-

527.17997

212.7

[M]+

506.20475

222.6

[M]-

506.20585

222.6

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

Chembl243536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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