PubChemLite - L-alanyl-adenylate (C13H19N6O8P)

Structural Information

Molecular Formula

SMILES

C[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

InChI

InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1

InChIKey

ISYFCRWDMNBLTM-MACXSXHHSA-N

Compound name

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

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]+	419.10748	187.7
[M+Na]+	441.08942	192.2
[M-H]-	417.09292	186.9
[M+NH4]+	436.13402	192.6
[M+K]+	457.06336	193.4
[M+H-H2O]+	401.09746	177.7
[M+HCOO]-	463.09840	204.9
[M+CH3COO]-	477.11405	223.0
[M+Na-2H]-	439.07487	185.4
[M]+	418.09965	189.2
[M]-	418.10075	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.10748

187.7

[M+Na]+

441.08942

192.2

[M-H]-

417.09292

186.9

[M+NH4]+

436.13402

192.6

[M+K]+

457.06336

193.4

[M+H-H2O]+

401.09746

177.7

[M+HCOO]-

463.09840

204.9

[M+CH3COO]-

477.11405

223.0

[M+Na-2H]-

439.07487

185.4

[M]+

418.09965

189.2

[M]-

418.10075

189.2

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

L-alanyl-adenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe