CID 5274374

6h-purin-6-imine, 1,9-dihydro-1-(1-phenylethoxy)-9-b-d-ribofuranosyl-, conjugate monoacid

Structural Information

Molecular Formula
C18H22N5O5
SMILES
CC(C1=CC=CC=C1)O[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C18H21N5O5/c1-10(11-5-3-2-4-6-11)28-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(7-24)27-18/h2-6,8-10,12,14-15,18-19,24-26H,7H2,1H3/p+1/t10?,12-,14-,15-,18-/m1/s1
InChIKey
DQVUAIIRGMZHPZ-BTBIENRZSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-(1-phenylethoxy)purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.16208 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16936 188.9
[M+Na]+ 411.15130 196.2
[M-H]- 387.15480 193.2
[M+NH4]+ 406.19590 195.4
[M+K]+ 427.12524 187.0
[M+H-H2O]+ 371.15934 182.3
[M+HCOO]- 433.16028 202.2
[M+CH3COO]- 447.17593 208.9
[M+Na-2H]- 409.13675 190.6
[M]+ 388.16153 189.0
[M]- 388.16263 189.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.