CID 3045026

Adenosine-5'-(n-(2-phenoxyethyl))carboxamide hemihydrate

Structural Information

Molecular Formula
C18H20N6O5
SMILES
C1=CC=C(C=C1)OCCNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H20N6O5/c19-15-11-16(22-8-21-15)24(9-23-11)18-13(26)12(25)14(29-18)17(27)20-6-7-28-10-4-2-1-3-5-10/h1-5,8-9,12-14,18,25-26H,6-7H2,(H,20,27)(H2,19,21,22)/t12-,13+,14-,18+/m0/s1
InChIKey
ONMXMONXYCMOKS-MOROJQBDSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(2-phenoxyethyl)oxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1495 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15678 187.6
[M+Na]+ 423.13872 194.4
[M-H]- 399.14222 192.6
[M+NH4]+ 418.18332 194.0
[M+K]+ 439.11266 191.1
[M+H-H2O]+ 383.14676 177.8
[M+HCOO]- 445.14770 204.1
[M+CH3COO]- 459.16335 196.0
[M+Na-2H]- 421.12417 188.4
[M]+ 400.14895 189.1
[M]- 400.15005 189.1
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.