N(6)-phenyl-n(6)-allyladenosine (C19H21N5O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1=CC=CC=C1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C19H21N5O4/c1-2-8-23(12-6-4-3-5-7-12)17-14-18(21-10-20-17)24(11-22-14)19-16(27)15(26)13(9-25)28-19/h2-7,10-11,13,15-16,19,25-27H,1,8-9H2/t13-,15-,16-,19-/m1/s1

InChIKey

JKOCKLFBFNXCOT-NVQRDWNXSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(N-prop-2-enylanilino)purin-9-yl]oxolane-3,4-diol

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]+	384.166636	188.1
[M+Na]+	406.148578	195.8
[M-H]-	382.152084	193.2
[M+NH4]+	401.193183	195.8
[M+K]+	422.122518	191.5
[M+H-H2O]+	366.156620	178.4
[M+HCOO]-	428.157561	203.7
[M+CH3COO]-	442.173211	196.9
[M+Na-2H]-	404.134026	187.9
[M]+	383.15881142	190.1
[M]-	383.15990858	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.166636

188.1

[M+Na]+

406.148578

195.8

[M-H]-

382.152084

193.2

[M+NH4]+

401.193183

195.8

[M+K]+

422.122518

191.5

[M+H-H2O]+

366.156620

178.4

[M+HCOO]-

428.157561

203.7

[M+CH3COO]-

442.173211

196.9

[M+Na-2H]-

404.134026

187.9

[M]+

383.15881142

190.1

[M]-

383.15990858

190.1

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

N(6)-phenyl-n(6)-allyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe