PubChemLite - 2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine (C10H17N6O12P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1

InChIKey

DWGAAFQEGIMTIA-KVQBGUIXSA-N

Compound name

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic 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]+	507.01900	196.3
[M+Na]+	529.00094	201.0
[M-H]-	505.00444	190.6
[M+NH4]+	524.04554	196.0
[M+K]+	544.97488	199.0
[M+H-H2O]+	489.00898	181.4
[M+HCOO]-	551.00992	198.6
[M+CH3COO]-	565.02557	232.4
[M+Na-2H]-	526.98639	190.7
[M]+	506.01117	188.3
[M]-	506.01227	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.01900

196.3

[M+Na]+

529.00094

201.0

[M-H]-

505.00444

190.6

[M+NH4]+

524.04554

196.0

[M+K]+

544.97488

199.0

[M+H-H2O]+

489.00898

181.4

[M+HCOO]-

551.00992

198.6

[M+CH3COO]-

565.02557

232.4

[M+Na-2H]-

526.98639

190.7

[M]+

506.01117

188.3

[M]-

506.01227

188.3

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

2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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