PubChemLite - 5,6-dihydroxy-2-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid (C19H16N4O5S)

Structural Information

Molecular Formula

SMILES

C1C(NCC2=CC=CC=C21)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C19H16N4O5S/c24-14-13(19(27)28)22-16(23-18(14)26)15-11(5-6-29-15)21-17(25)12-7-9-3-1-2-4-10(9)8-20-12/h1-6,12,20,24H,7-8H2,(H,21,25)(H,27,28)(H,22,23,26)

InChIKey

ZXRNKMCQCIDVPL-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)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]+	413.09142	190.1
[M+Na]+	435.07336	196.2
[M-H]-	411.07686	192.3
[M+NH4]+	430.11796	196.3
[M+K]+	451.04730	189.2
[M+H-H2O]+	395.08140	182.2
[M+HCOO]-	457.08234	197.6
[M+CH3COO]-	471.09799	196.7
[M+Na-2H]-	433.05881	189.1
[M]+	412.08359	187.3
[M]-	412.08469	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.09142

190.1

[M+Na]+

435.07336

196.2

[M-H]-

411.07686

192.3

[M+NH4]+

430.11796

196.3

[M+K]+

451.04730

189.2

[M+H-H2O]+

395.08140

182.2

[M+HCOO]-

457.08234

197.6

[M+CH3COO]-

471.09799

196.7

[M+Na-2H]-

433.05881

189.1

[M]+

412.08359

187.3

[M]-

412.08469

187.3

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

5,6-dihydroxy-2-[3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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