PubChemLite - 5'-guanylylmethylenediphosphonate (C11H18N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

InChIKey

PHBDHXOBFUBCJD-KQYNXXCUSA-N

Compound name

[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic 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]+	522.01868	198.6
[M+Na]+	544.00062	203.5
[M-H]-	520.00412	193.3
[M+NH4]+	539.04522	198.3
[M+K]+	559.97456	200.4
[M+H-H2O]+	504.00866	184.2
[M+HCOO]-	566.00960	200.9
[M+CH3COO]-	580.02525	232.0
[M+Na-2H]-	541.98607	191.6
[M]+	521.01085	188.7
[M]-	521.01195	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.01868

198.6

[M+Na]+

544.00062

203.5

[M-H]-

520.00412

193.3

[M+NH4]+

539.04522

198.3

[M+K]+

559.97456

200.4

[M+H-H2O]+

504.00866

184.2

[M+HCOO]-

566.00960

200.9

[M+CH3COO]-

580.02525

232.0

[M+Na-2H]-

541.98607

191.6

[M]+

521.01085

188.7

[M]-

521.01195

188.7

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

5'-guanylylmethylenediphosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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