PubChemLite - Chebi:194104 (C14H17N6O8P)

Structural Information

Molecular Formula

SMILES

[C-]#[N+]CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C14H17N6O8P/c1-16-3-2-8(21)28-29(24,25)26-4-7-10(22)11(23)14(27-7)20-6-19-9-12(15)17-5-18-13(9)20/h5-7,10-11,14,22-23H,2-4H2,(H,24,25)(H2,15,17,18)/t7-,10-,11-,14-/m1/s1

InChIKey

UQWKLDJYBSREQO-FRJWGUMJSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-isocyanopropanoate

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]+	429.09181	185.8
[M+Na]+	451.07375	190.6
[M-H]-	427.07725	181.9
[M+NH4]+	446.11835	188.4
[M+K]+	467.04769	184.9
[M+H-H2O]+	411.08179	172.5
[M+HCOO]-	473.08273	198.3
[M+CH3COO]-	487.09838	218.2
[M+Na-2H]-	449.05920	187.9
[M]+	428.08398	179.0
[M]-	428.08508	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.09181

185.8

[M+Na]+

451.07375

190.6

[M-H]-

427.07725

181.9

[M+NH4]+

446.11835

188.4

[M+K]+

467.04769

184.9

[M+H-H2O]+

411.08179

172.5

[M+HCOO]-

473.08273

198.3

[M+CH3COO]-

487.09838

218.2

[M+Na-2H]-

449.05920

187.9

[M]+

428.08398

179.0

[M]-

428.08508

179.0

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

Chebi:194104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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