CID 15993

2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)

Structural Information

Molecular Formula
C10H16N5O12P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey
SUYVUBYJARFZHO-RRKCRQDMSA-N
Compound name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

589
References

92283
Patents

491.00082 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.00810 194.2
[M+Na]+ 513.99004 199.4
[M-H]- 489.99354 188.6
[M+NH4]+ 509.03464 193.8
[M+K]+ 529.96398 195.7
[M+H-H2O]+ 473.99808 179.2
[M+HCOO]- 535.99902 196.6
[M+CH3COO]- 550.01467 227.2
[M+Na-2H]- 511.97549 186.0
[M]+ 491.00027 184.6
[M]- 491.00137 184.6
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