PubChemLite - Guanosine-2',3'-o-ethylidenephosphonate (C12H16N5O8P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1

InChIKey

HYAPEMYRVFIHDJ-QWEIRQIHSA-N

Compound name

[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]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]+	390.08092	184.7
[M+Na]+	412.06286	191.7
[M-H]-	388.06636	185.5
[M+NH4]+	407.10746	191.0
[M+K]+	428.03680	192.7
[M+H-H2O]+	372.07090	177.6
[M+HCOO]-	434.07184	199.0
[M+CH3COO]-	448.08749	213.1
[M+Na-2H]-	410.04831	182.4
[M]+	389.07309	186.9
[M]-	389.07419	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.08092

184.7

[M+Na]+

412.06286

191.7

[M-H]-

388.06636

185.5

[M+NH4]+

407.10746

191.0

[M+K]+

428.03680

192.7

[M+H-H2O]+

372.07090

177.6

[M+HCOO]-

434.07184

199.0

[M+CH3COO]-

448.08749

213.1

[M+Na-2H]-

410.04831

182.4

[M]+

389.07309

186.9

[M]-

389.07419

186.9

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

Guanosine-2',3'-o-ethylidenephosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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