PubChemLite - 2-(3-{[(4-{[(tert-butoxy)carbonylamino]methyl}phenyl)methoxy]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid (C23H24N4O8S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C23H24N4O8S/c1-23(2,3)35-21(32)24-10-12-4-6-13(7-5-12)11-34-22(33)25-14-8-9-36-17(14)18-26-15(20(30)31)16(28)19(29)27-18/h4-9,28H,10-11H2,1-3H3,(H,24,32)(H,25,33)(H,30,31)(H,26,27,29)

InChIKey

FUIIFFMYFFGQDT-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxycarbonylamino]thiophen-2-yl]-6-oxo-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]+	517.13878	217.3
[M+Na]+	539.12072	220.4
[M-H]-	515.12422	221.3
[M+NH4]+	534.16532	219.7
[M+K]+	555.09466	217.2
[M+H-H2O]+	499.12876	208.4
[M+HCOO]-	561.12970	228.1
[M+CH3COO]-	575.14535	238.2
[M+Na-2H]-	537.10617	215.7
[M]+	516.13095	221.6
[M]-	516.13205	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13878

217.3

[M+Na]+

539.12072

220.4

[M-H]-

515.12422

221.3

[M+NH4]+

534.16532

219.7

[M+K]+

555.09466

217.2

[M+H-H2O]+

499.12876

208.4

[M+HCOO]-

561.12970

228.1

[M+CH3COO]-

575.14535

238.2

[M+Na-2H]-

537.10617

215.7

[M]+

516.13095

221.6

[M]-

516.13205

221.6

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

2-(3-{[(4-{[(tert-butoxy)carbonylamino]methyl}phenyl)methoxy]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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