PubChemLite - 2,5-diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine (C9H18N5O14P3)

Structural Information

Molecular Formula

SMILES

C(C(C(C(=O)CNC1=C(C(=O)NC(=N1)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)

InChIKey

ZJYBJXKSWQPKFW-UHFFFAOYSA-N

Compound name

[[5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentoxy]-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]+	514.01358	186.5
[M+Na]+	535.99552	189.0
[M-H]-	511.99902	184.0
[M+NH4]+	531.04012	186.5
[M+K]+	551.96946	182.6
[M+H-H2O]+	496.00356	170.5
[M+HCOO]-	558.00450	189.5
[M+CH3COO]-	572.02015	236.9
[M+Na-2H]-	533.98097	199.3
[M]+	513.00575	183.8
[M]-	513.00685	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.01358

186.5

[M+Na]+

535.99552

189.0

[M-H]-

511.99902

184.0

[M+NH4]+

531.04012

186.5

[M+K]+

551.96946

182.6

[M+H-H2O]+

496.00356

170.5

[M+HCOO]-

558.00450

189.5

[M+CH3COO]-

572.02015

236.9

[M+Na-2H]-

533.98097

199.3

[M]+

513.00575

183.8

[M]-

513.00685

183.8

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

2,5-diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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