Phenylisopropyladenosine (C19H23N5O4)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11?,13-,15-,16-,19-/m1/s1

InChIKey

RIRGCFBBHQEQQH-UVCRECLJSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1-phenylpropan-2-ylamino)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]+	386.182296	188.3
[M+Na]+	408.164238	195.2
[M-H]-	384.167744	192.1
[M+NH4]+	403.208843	195.4
[M+K]+	424.138178	190.8
[M+H-H2O]+	368.172280	178.8
[M+HCOO]-	430.173221	202.2
[M+CH3COO]-	444.188871	196.4
[M+Na-2H]-	406.149686	187.8
[M]+	385.17447142	189.3
[M]-	385.17556858	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.182296

188.3

[M+Na]+

408.164238

195.2

[M-H]-

384.167744

192.1

[M+NH4]+

403.208843

195.4

[M+K]+

424.138178

190.8

[M+H-H2O]+

368.172280

178.8

[M+HCOO]-

430.173221

202.2

[M+CH3COO]-

444.188871

196.4

[M+Na-2H]-

406.149686

187.8

[M]+

385.17447142

189.3

[M]-

385.17556858

189.3

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

Phenylisopropyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe