CID 474934

(+/-)-cis-9h-9-[4-(sulfamoyloxymethyl)-2-cyclopenten-1-yl]-6-dimethylamino purine

Structural Information

Molecular Formula
C13H18N6O4S
SMILES
CN(C)C1=NC(=O)NC2=C1N=CN2[C@@H]3C[C@@H](C=C3)COS(=O)(=O)N
InChI
InChI=1S/C13H18N6O4S/c1-18(2)11-10-12(17-13(20)16-11)19(7-15-10)9-4-3-8(5-9)6-23-24(14,21)22/h3-4,7-9H,5-6H2,1-2H3,(H2,14,21,22)(H,16,17,20)/t8-,9+/m1/s1
InChIKey
INWPGIDDKVARFB-BDAKNGLRSA-N
Compound name
[(1S,4R)-4-[6-(dimethylamino)-2-oxo-3H-purin-9-yl]cyclopent-2-en-1-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11102 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11830 178.8
[M+Na]+ 377.10024 189.1
[M-H]- 353.10374 183.2
[M+NH4]+ 372.14484 191.1
[M+K]+ 393.07418 185.6
[M+H-H2O]+ 337.10828 171.5
[M+HCOO]- 399.10922 194.9
[M+CH3COO]- 413.12487 213.3
[M+Na-2H]- 375.08569 180.6
[M]+ 354.11047 184.2
[M]- 354.11157 184.2
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.