CID 453364

1,3,7-trideaza-ddatp

Structural Information

Molecular Formula
C13H19N2O11P3
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC3=C(C=CC=C32)N
InChI
InChI=1S/C13H19N2O11P3/c14-11-2-1-3-12-10(11)6-7-15(12)13-5-4-9(24-13)8-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-3,6-7,9,13H,4-5,8,14H2,(H,19,20)(H,21,22)(H2,16,17,18)/t9-,13+/m0/s1
InChIKey
NETYDCGCPXCMEZ-TVQRCGJNSA-N
Compound name
[[(2S,5R)-5-(4-aminoindol-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.02017 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.02745 193.6
[M+Na]+ 495.00939 194.5
[M-H]- 471.01289 191.8
[M+NH4]+ 490.05399 199.8
[M+K]+ 510.98333 198.5
[M+H-H2O]+ 455.01743 181.3
[M+HCOO]- 517.01837 221.0
[M+CH3COO]- 531.03402 224.9
[M+Na-2H]- 492.99484 197.1
[M]+ 472.01962 196.3
[M]- 472.02072 196.3
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.