PubChemLite - Succinyladenosine (C14H17N5O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1

InChIKey

VKGZCEJTCKHMRL-VWJPMABRSA-N

Compound name

(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid

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]+	384.11501	180.3
[M+Na]+	406.09695	185.7
[M-H]-	382.10045	178.9
[M+NH4]+	401.14155	185.7
[M+K]+	422.07089	184.8
[M+H-H2O]+	366.10499	172.8
[M+HCOO]-	428.10593	190.6
[M+CH3COO]-	442.12158	211.7
[M+Na-2H]-	404.08240	178.5
[M]+	383.10718	181.5
[M]-	383.10828	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.11501

180.3

[M+Na]+

406.09695

185.7

[M-H]-

382.10045

178.9

[M+NH4]+

401.14155

185.7

[M+K]+

422.07089

184.8

[M+H-H2O]+

366.10499

172.8

[M+HCOO]-

428.10593

190.6

[M+CH3COO]-

442.12158

211.7

[M+Na-2H]-

404.08240

178.5

[M]+

383.10718

181.5

[M]-

383.10828

181.5

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

Succinyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe