PubChemLite - Pseudouridine 5'-triphosphate (C9H15N2O15P3)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1

InChIKey

VEWJOCYCKIZKKV-GBNDHIKLSA-N

Compound name

[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	484.97582	184.2
[M+Na]+	506.95776	188.0
[M-H]-	482.96126	181.2
[M+NH4]+	502.00236	184.0
[M+K]+	522.93170	183.2
[M+H-H2O]+	466.96580	171.1
[M+HCOO]-	528.96674	187.2
[M+CH3COO]-	542.98239	218.7
[M+Na-2H]-	504.94321	186.0
[M]+	483.96799	170.7
[M]-	483.96909	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.97582

184.2

[M+Na]+

506.95776

188.0

[M-H]-

482.96126

181.2

[M+NH4]+

502.00236

184.0

[M+K]+

522.93170

183.2

[M+H-H2O]+

466.96580

171.1

[M+HCOO]-

528.96674

187.2

[M+CH3COO]-

542.98239

218.7

[M+Na-2H]-

504.94321

186.0

[M]+

483.96799

170.7

[M]-

483.96909

170.7

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

Pseudouridine 5'-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe