PubChemLite - Dodecanoyl-amp (C22H36N5O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=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/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1

InChIKey

IKBWVSPLSBIYSK-CIVUBGFFSA-N

Compound name

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

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]+	530.23744	224.0
[M+Na]+	552.21938	225.6
[M-H]-	528.22288	221.8
[M+NH4]+	547.26398	225.0
[M+K]+	568.19332	224.7
[M+H-H2O]+	512.22742	212.6
[M+HCOO]-	574.22836	238.7
[M+CH3COO]-	588.24401	242.1
[M+Na-2H]-	550.20483	218.5
[M]+	529.22961	230.5
[M]-	529.23071	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23744

224.0

[M+Na]+

552.21938

225.6

[M-H]-

528.22288

221.8

[M+NH4]+

547.26398

225.0

[M+K]+

568.19332

224.7

[M+H-H2O]+

512.22742

212.6

[M+HCOO]-

574.22836

238.7

[M+CH3COO]-

588.24401

242.1

[M+Na-2H]-

550.20483

218.5

[M]+

529.22961

230.5

[M]-

529.23071

230.5

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

Dodecanoyl-amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe