PubChemLite - 2,4-pentadienoic acid, 5-[5-(6-amino-4,5-dihydro-9h-purin-9-yl)tetrahydro-3,4-dihydroxy-2-furanyl]-, ethyl ester, (2e,4e)- (C16H21N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3C2N=CN=C3N)O)O

InChI

InChI=1S/C16H21N5O5/c1-2-25-10(22)6-4-3-5-9-12(23)13(24)16(26-9)21-8-20-11-14(17)18-7-19-15(11)21/h3-9,11-13,15-16,23-24H,2H2,1H3,(H2,17,18,19)/b5-3+,6-4+/t9-,11?,12-,13-,15?,16-/m1/s1

InChIKey

RNWAVIFHPFUZCB-SJPSCLRJSA-N

Compound name

ethyl (2E,4E)-5-[(2R,3S,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate

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]+	364.16155	186.4
[M+Na]+	386.14349	192.8
[M-H]-	362.14699	186.9
[M+NH4]+	381.18809	195.0
[M+K]+	402.11743	189.2
[M+H-H2O]+	346.15153	177.9
[M+HCOO]-	408.15247	198.7
[M+CH3COO]-	422.16812	211.6
[M+Na-2H]-	384.12894	182.8
[M]+	363.15372	185.8
[M]-	363.15482	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.16155

186.4

[M+Na]+

386.14349

192.8

[M-H]-

362.14699

186.9

[M+NH4]+

381.18809

195.0

[M+K]+

402.11743

189.2

[M+H-H2O]+

346.15153

177.9

[M+HCOO]-

408.15247

198.7

[M+CH3COO]-

422.16812

211.6

[M+Na-2H]-

384.12894

182.8

[M]+

363.15372

185.8

[M]-

363.15482

185.8

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

2,4-pentadienoic acid, 5-[5-(6-amino-4,5-dihydro-9h-purin-9-yl)tetrahydro-3,4-dihydroxy-2-furanyl]-, ethyl ester, (2e,4e)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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