PubChemLite - 2-[4-({[2-(4-cyclohexylpiperazinyl)ethyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C22H30N6O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CCN(CC2)CCNC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C22H30N6O5S/c29-18-17(21(31)32)25-19(26-20(18)30)15-12-34-13-16(15)24-22(33)23-6-7-27-8-10-28(11-9-27)14-4-2-1-3-5-14/h12-14,29H,1-11H2,(H,31,32)(H2,23,24,33)(H,25,26,30)

InChIKey

HPFCZWNMKANIBG-UHFFFAOYSA-N

Compound name

2-[4-[2-(4-cyclohexylpiperazin-1-yl)ethylcarbamoylamino]thiophen-3-yl]-5-hydroxy-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]+	491.20711	208.6
[M+Na]+	513.18905	208.9
[M-H]-	489.19255	211.2
[M+NH4]+	508.23365	209.1
[M+K]+	529.16299	202.9
[M+H-H2O]+	473.19709	198.5
[M+HCOO]-	535.19803	212.4
[M+CH3COO]-	549.21368	234.0
[M+Na-2H]-	511.17450	203.8
[M]+	490.19928	201.5
[M]-	490.20038	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20711

208.6

[M+Na]+

513.18905

208.9

[M-H]-

489.19255

211.2

[M+NH4]+

508.23365

209.1

[M+K]+

529.16299

202.9

[M+H-H2O]+

473.19709

198.5

[M+HCOO]-

535.19803

212.4

[M+CH3COO]-

549.21368

234.0

[M+Na-2H]-

511.17450

203.8

[M]+

490.19928

201.5

[M]-

490.20038

201.5

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

2-[4-({[2-(4-cyclohexylpiperazinyl)ethyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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