PubChemLite - Chembl244167 (C27H28N2O7)

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)C)C

InChI

InChI=1S/C27H28N2O7/c1-4-21-22(12-19-10-16(2)9-17(3)11-19)29(27(35)28-25(21)32)15-36-14-18-5-7-20(8-6-18)23(30)13-24(31)26(33)34/h5-11,13,30H,4,12,14-15H2,1-3H3,(H,33,34)(H,28,32,35)/b23-13-

InChIKey

DABCNHHOSLFFRQ-QRVIBDJDSA-N

Compound name

(Z)-4-[4-[[6-[(3,5-dimethylphenyl)methyl]-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]+	493.19692	216.4
[M+Na]+	515.17886	222.2
[M-H]-	491.18236	220.0
[M+NH4]+	510.22346	218.2
[M+K]+	531.15280	216.7
[M+H-H2O]+	475.18690	205.3
[M+HCOO]-	537.18784	229.2
[M+CH3COO]-	551.20349	237.8
[M+Na-2H]-	513.16431	211.2
[M]+	492.18909	219.9
[M]-	492.19019	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.19692

216.4

[M+Na]+

515.17886

222.2

[M-H]-

491.18236

220.0

[M+NH4]+

510.22346

218.2

[M+K]+

531.15280

216.7

[M+H-H2O]+

475.18690

205.3

[M+HCOO]-

537.18784

229.2

[M+CH3COO]-

551.20349

237.8

[M+Na-2H]-

513.16431

211.2

[M]+

492.18909

219.9

[M]-

492.19019

219.9

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

Chembl244167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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