PubChemLite - P-vinyl-n6-benzyladenosine (C19H21N5O4)

Structural Information

Molecular Formula

SMILES

C=CC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

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

InChIKey

RXPOPLFBFNNRKK-NVQRDWNXSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(4-ethenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)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]+	384.16664	189.3
[M+Na]+	406.14858	197.7
[M-H]-	382.15208	193.4
[M+NH4]+	401.19318	196.7
[M+K]+	422.12252	192.1
[M+H-H2O]+	366.15662	179.9
[M+HCOO]-	428.15756	204.3
[M+CH3COO]-	442.17321	197.8
[M+Na-2H]-	404.13403	188.9
[M]+	383.15881	190.6
[M]-	383.15991	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.16664

189.3

[M+Na]+

406.14858

197.7

[M-H]-

382.15208

193.4

[M+NH4]+

401.19318

196.7

[M+K]+

422.12252

192.1

[M+H-H2O]+

366.15662

179.9

[M+HCOO]-

428.15756

204.3

[M+CH3COO]-

442.17321

197.8

[M+Na-2H]-

404.13403

188.9

[M]+

383.15881

190.6

[M]-

383.15991

190.6

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

P-vinyl-n6-benzyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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