PubChemLite - Raphanatin (C16H23N5O6)

Structural Information

Molecular Formula

SMILES

C/C(=C\CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO

InChI

InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1

InChIKey

HTDHRCLVWUEXIS-HNVSNYHQSA-N

Compound name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-7-yl]oxane-3,4,5-triol

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]+	382.17211	190.8
[M+Na]+	404.15405	198.7
[M+NH4]+	399.19865	192.2
[M+K]+	420.12799	199.5
[M-H]-	380.15755	189.4
[M+Na-2H]-	402.13950	189.2
[M]+	381.16428	190.7
[M]-	381.16538	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17211

190.8

[M+Na]+

404.15405

198.7

[M+NH4]+

399.19865

192.2

[M+K]+

420.12799

199.5

[M-H]-

380.15755

189.4

[M+Na-2H]-

402.13950

189.2

[M]+

381.16428

190.7

[M]-

381.16538

190.7

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

Raphanatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe