CID 107627

Einecs 225-883-1

Structural Information

Molecular Formula
C17H19N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13?,14-,17-/m1/s1
InChIKey
CAXLRAROZXYOHH-OPJKZUAWSA-N
Compound name
[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1056 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11288 194.6
[M+Na]+ 444.09482 204.6
[M-H]- 420.09832 200.3
[M+NH4]+ 439.13942 201.7
[M+K]+ 460.06876 201.0
[M+H-H2O]+ 404.10286 187.7
[M+HCOO]- 466.10380 205.7
[M+CH3COO]- 480.11945 203.6
[M+Na-2H]- 442.08027 194.7
[M]+ 421.10505 200.1
[M]- 421.10615 200.1
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.