PubChemLite - L-threonyl-amp(1-) (C14H21N6O9P)

Structural Information

Molecular Formula

SMILES

C[C@H]([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)N)O

InChI

InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1

InChIKey

YYBNSQASHCKPHX-DWVDDHQFSA-N

Compound name

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

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]+	449.11803	193.1
[M+Na]+	471.09997	195.8
[M-H]-	447.10347	191.1
[M+NH4]+	466.14457	195.9
[M+K]+	487.07391	198.0
[M+H-H2O]+	431.10801	183.4
[M+HCOO]-	493.10895	207.7
[M+CH3COO]-	507.12460	227.8
[M+Na-2H]-	469.08542	202.0
[M]+	448.11020	194.0
[M]-	448.11130	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.11803

193.1

[M+Na]+

471.09997

195.8

[M-H]-

447.10347

191.1

[M+NH4]+

466.14457

195.9

[M+K]+

487.07391

198.0

[M+H-H2O]+

431.10801

183.4

[M+HCOO]-

493.10895

207.7

[M+CH3COO]-

507.12460

227.8

[M+Na-2H]-

469.08542

202.0

[M]+

448.11020

194.0

[M]-

448.11130

194.0

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

L-threonyl-amp(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe