CID 476092

Schembl12339248

Structural Information

Molecular Formula
C12H22N7O4P
SMILES
CN(C)CCNC1=C2C(=NC(=N1)N)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C12H22N7O4P/c1-18(2)4-3-14-10-9-11(17-12(13)16-10)19(7-15-9)5-6-23-8-24(20,21)22/h7H,3-6,8H2,1-2H3,(H2,20,21,22)(H3,13,14,16,17)
InChIKey
QRVCSPCQLKLVLC-UHFFFAOYSA-N
Compound name
2-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

359.1471 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15438 180.5
[M+Na]+ 382.13632 186.4
[M-H]- 358.13982 178.0
[M+NH4]+ 377.18092 189.4
[M+K]+ 398.11026 185.0
[M+H-H2O]+ 342.14436 168.9
[M+HCOO]- 404.14530 204.7
[M+CH3COO]- 418.16095 220.6
[M+Na-2H]- 380.12177 183.5
[M]+ 359.14655 184.7
[M]- 359.14765 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe