6-benzyloxy-2-[3-(benzyloxycarbonylamino)-2-thienyl]-5-hydroxy-pyrimidine-4-carboxylic acid (C24H19N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=NC(=NC(=C2O)C(=O)O)C3=C(C=CS3)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C24H19N3O6S/c28-19-18(23(29)30)26-21(27-22(19)32-13-15-7-3-1-4-8-15)20-17(11-12-34-20)25-24(31)33-14-16-9-5-2-6-10-16/h1-12,28H,13-14H2,(H,25,31)(H,29,30)

InChIKey

PUEYMATWUHICNN-UHFFFAOYSA-N

Compound name

5-hydroxy-6-phenylmethoxy-2-[3-(phenylmethoxycarbonylamino)thiophen-2-yl]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]+	478.106736	208.2
[M+Na]+	500.088678	213.4
[M-H]-	476.092184	216.5
[M+NH4]+	495.133283	212.8
[M+K]+	516.062618	208.2
[M+H-H2O]+	460.096720	197.8
[M+HCOO]-	522.097661	222.6
[M+CH3COO]-	536.113311	229.5
[M+Na-2H]-	498.074126	207.3
[M]+	477.09891142	212.4
[M]-	477.10000858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.106736

208.2

[M+Na]+

500.088678

213.4

[M-H]-

476.092184

216.5

[M+NH4]+

495.133283

212.8

[M+K]+

516.062618

208.2

[M+H-H2O]+

460.096720

197.8

[M+HCOO]-

522.097661

222.6

[M+CH3COO]-

536.113311

229.5

[M+Na-2H]-

498.074126

207.3

[M]+

477.09891142

212.4

[M]-

477.10000858

212.4

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

6-benzyloxy-2-[3-(benzyloxycarbonylamino)-2-thienyl]-5-hydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe