PubChemLite - Chembl205118 (C25H18N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)CC(=O)NC4=C(SC=C4)C5=NC(=C(C(=O)N5)O)C(=O)O

InChI

InChI=1S/C25H18N4O5S/c30-18(12-15-14-8-4-5-9-16(14)27-19(15)13-6-2-1-3-7-13)26-17-10-11-35-22(17)23-28-20(25(33)34)21(31)24(32)29-23/h1-11,27,31H,12H2,(H,26,30)(H,33,34)(H,28,29,32)

InChIKey

WUXVBWTZWZFCCU-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[3-[[2-(2-phenyl-1H-indol-3-yl)acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic 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]+	487.10708	209.0
[M+Na]+	509.08902	217.0
[M-H]-	485.09252	216.5
[M+NH4]+	504.13362	214.2
[M+K]+	525.06296	209.4
[M+H-H2O]+	469.09706	201.2
[M+HCOO]-	531.09800	220.9
[M+CH3COO]-	545.11365	216.2
[M+Na-2H]-	507.07447	206.8
[M]+	486.09925	211.3
[M]-	486.10035	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.10708

209.0

[M+Na]+

509.08902

217.0

[M-H]-

485.09252

216.5

[M+NH4]+

504.13362

214.2

[M+K]+

525.06296

209.4

[M+H-H2O]+

469.09706

201.2

[M+HCOO]-

531.09800

220.9

[M+CH3COO]-

545.11365

216.2

[M+Na-2H]-

507.07447

206.8

[M]+

486.09925

211.3

[M]-

486.10035

211.3

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

Chembl205118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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