CID 453362

1,7-dideaza-ddptp

Structural Information

Molecular Formula
C12H17N2O11P3
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC3=C2N=CC=C3
InChI
InChI=1S/C12H17N2O11P3/c15-26(16,17)24-28(20,21)25-27(18,19)22-8-10-3-4-11(23-10)14-7-5-9-2-1-6-13-12(9)14/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)(H2,15,16,17)/t10-,11+/m0/s1
InChIKey
SIUZGIDBRICVRS-WDEREUQCSA-N
Compound name
[hydroxy(phosphonooxy)phosphoryl] [(2S,5R)-5-pyrrolo[2,3-b]pyridin-1-yloxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.00452 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.01180 190.7
[M+Na]+ 480.99374 192.0
[M-H]- 456.99724 188.1
[M+NH4]+ 476.03834 196.5
[M+K]+ 496.96768 196.2
[M+H-H2O]+ 441.00178 178.0
[M+HCOO]- 503.00272 216.8
[M+CH3COO]- 517.01837 218.1
[M+Na-2H]- 478.97919 194.6
[M]+ 458.00397 194.6
[M]- 458.00507 194.6
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.