PubChemLite - 8aza-isoddatp (C9H15N6O11P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](CO[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C3=NC=NC(=C3N=N2)N

InChI

InChI=1S/C9H15N6O11P3/c10-8-7-9(12-4-11-8)15(14-13-7)5-1-6(23-2-5)3-24-28(19,20)26-29(21,22)25-27(16,17)18/h4-6H,1-3H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t5-,6-/m1/s1

InChIKey

ZXAVGMOIIZDXIL-PHDIDXHHSA-N

Compound name

[[(2R,4R)-4-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)oxolan-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]+	477.00844	191.8
[M+Na]+	498.99038	196.8
[M-H]-	474.99388	184.3
[M+NH4]+	494.03498	190.7
[M+K]+	514.96432	191.8
[M+H-H2O]+	458.99842	176.3
[M+HCOO]-	520.99936	193.6
[M+CH3COO]-	535.01501	225.0
[M+Na-2H]-	496.97583	179.9
[M]+	476.00061	181.6
[M]-	476.00171	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.00844

191.8

[M+Na]+

498.99038

196.8

[M-H]-

474.99388

184.3

[M+NH4]+

494.03498

190.7

[M+K]+

514.96432

191.8

[M+H-H2O]+

458.99842

176.3

[M+HCOO]-

520.99936

193.6

[M+CH3COO]-

535.01501

225.0

[M+Na-2H]-

496.97583

179.9

[M]+

476.00061

181.6

[M]-

476.00171

181.6

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

8aza-isoddatp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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