PubChemLite - (l-seryl)adenylate (C13H19N6O9P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N

InChI

InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1

InChIKey

UVSYURUCZPPUQD-MACXSXHHSA-N

Compound name

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

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]+	435.10240	188.6
[M+Na]+	457.08434	192.1
[M-H]-	433.08784	186.6
[M+NH4]+	452.12894	192.0
[M+K]+	473.05828	193.7
[M+H-H2O]+	417.09238	178.7
[M+HCOO]-	479.09332	204.5
[M+CH3COO]-	493.10897	223.9
[M+Na-2H]-	455.06979	186.5
[M]+	434.09457	189.7
[M]-	434.09567	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.10240

188.6

[M+Na]+

457.08434

192.1

[M-H]-

433.08784

186.6

[M+NH4]+

452.12894

192.0

[M+K]+

473.05828

193.7

[M+H-H2O]+

417.09238

178.7

[M+HCOO]-

479.09332

204.5

[M+CH3COO]-

493.10897

223.9

[M+Na-2H]-

455.06979

186.5

[M]+

434.09457

189.7

[M]-

434.09567

189.7

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

(l-seryl)adenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe