PubChemLite - Pantoyl adenylate (C16H24N5O10P)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O

InChI

InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1

InChIKey

GDPVENOGSVMRJL-FSRKKXLISA-N

Compound name

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

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]+	478.13335	202.6
[M+Na]+	500.11529	204.9
[M-H]-	476.11879	199.5
[M+NH4]+	495.15989	204.0
[M+K]+	516.08923	207.1
[M+H-H2O]+	460.12333	193.8
[M+HCOO]-	522.12427	214.0
[M+CH3COO]-	536.13992	228.2
[M+Na-2H]-	498.10074	202.1
[M]+	477.12552	205.2
[M]-	477.12662	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.13335

202.6

[M+Na]+

500.11529

204.9

[M-H]-

476.11879

199.5

[M+NH4]+

495.15989

204.0

[M+K]+

516.08923

207.1

[M+H-H2O]+

460.12333

193.8

[M+HCOO]-

522.12427

214.0

[M+CH3COO]-

536.13992

228.2

[M+Na-2H]-

498.10074

202.1

[M]+

477.12552

205.2

[M]-

477.12662

205.2

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

Pantoyl adenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe