Decanoyl-amp (C20H32N5O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=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/C20H32N5O8P/c1-2-3-4-5-6-7-8-9-14(26)33-34(29,30)31-10-13-16(27)17(28)20(32-13)25-12-24-15-18(21)22-11-23-19(15)25/h11-13,16-17,20,27-28H,2-10H2,1H3,(H,29,30)(H2,21,22,23)/t13-,16-,17-,20-/m1/s1

InChIKey

ZLACHMRUYPYEFG-AEVYOOLXSA-N

Compound name

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

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]+	502.206126	215.6
[M+Na]+	524.188068	218.2
[M-H]-	500.191574	213.8
[M+NH4]+	519.232673	217.8
[M+K]+	540.162008	217.6
[M+H-H2O]+	484.196110	204.5
[M+HCOO]-	546.197051	231.0
[M+CH3COO]-	560.212701	236.5
[M+Na-2H]-	522.173516	211.0
[M]+	501.19830142	221.5
[M]-	501.19939858	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.206126

215.6

[M+Na]+

524.188068

218.2

[M-H]-

500.191574

213.8

[M+NH4]+

519.232673

217.8

[M+K]+

540.162008

217.6

[M+H-H2O]+

484.196110

204.5

[M+HCOO]-

546.197051

231.0

[M+CH3COO]-

560.212701

236.5

[M+Na-2H]-

522.173516

211.0

[M]+

501.19830142

221.5

[M]-

501.19939858

221.5

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

Decanoyl-amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe