CID 12599

2'-deoxyadenosine 5'-(dihydrogen phosphate)

Structural Information

Molecular Formula
C10H14N5O6P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
InChI
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey
KHWCHTKSEGGWEX-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

182
References

8677
Patents

331.06818 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07546 169.4
[M+Na]+ 354.05740 176.8
[M-H]- 330.06090 168.6
[M+NH4]+ 349.10200 178.7
[M+K]+ 370.03134 176.0
[M+H-H2O]+ 314.06544 159.5
[M+HCOO]- 376.06638 188.8
[M+CH3COO]- 390.08203 202.0
[M+Na-2H]- 352.04285 169.9
[M]+ 331.06763 170.5
[M]- 331.06873 170.5
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