PubChemLite - Adenosine-5'-propylphosphate (C13H20N5O7P)

Structural Information

Molecular Formula

SMILES

CCCOP(=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/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

InChIKey

XAMXMSZRQHPMRX-QYVSTXNMSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate

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]+	390.11733	185.0
[M+Na]+	412.09927	191.3
[M-H]-	388.10277	184.1
[M+NH4]+	407.14387	192.0
[M+K]+	428.07321	190.9
[M+H-H2O]+	372.10731	174.8
[M+HCOO]-	434.10825	203.4
[M+CH3COO]-	448.12390	214.5
[M+Na-2H]-	410.08472	183.9
[M]+	389.10950	188.7
[M]-	389.11060	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.11733

185.0

[M+Na]+

412.09927

191.3

[M-H]-

388.10277

184.1

[M+NH4]+

407.14387

192.0

[M+K]+

428.07321

190.9

[M+H-H2O]+

372.10731

174.8

[M+HCOO]-

434.10825

203.4

[M+CH3COO]-

448.12390

214.5

[M+Na-2H]-

410.08472

183.9

[M]+

389.10950

188.7

[M]-

389.11060

188.7

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

Adenosine-5'-propylphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe