2-[3-[(2-benzyloxy-1-phenyl-ethyl)carbamoylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C25H22N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COCC(C2=CC=CC=C2)NC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-17(11-12-36-21)26-25(34)27-18(16-9-5-2-6-10-16)14-35-13-15-7-3-1-4-8-15/h1-12,18,30H,13-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)

InChIKey

APKRONDKCMFDPP-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]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]+	507.133276	212.5
[M+Na]+	529.115218	215.4
[M-H]-	505.118724	219.2
[M+NH4]+	524.159823	214.6
[M+K]+	545.089158	209.8
[M+H-H2O]+	489.123260	202.3
[M+HCOO]-	551.124201	225.2
[M+CH3COO]-	565.139851	236.4
[M+Na-2H]-	527.100666	211.3
[M]+	506.12545142	213.4
[M]-	506.12654858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.133276

212.5

[M+Na]+

529.115218

215.4

[M-H]-

505.118724

219.2

[M+NH4]+

524.159823

214.6

[M+K]+

545.089158

209.8

[M+H-H2O]+

489.123260

202.3

[M+HCOO]-

551.124201

225.2

[M+CH3COO]-

565.139851

236.4

[M+Na-2H]-

527.100666

211.3

[M]+

506.12545142

213.4

[M]-

506.12654858

213.4

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

2-[3-[(2-benzyloxy-1-phenyl-ethyl)carbamoylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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