CID 135415626

Sr-3727a

Structural Information

Molecular Formula
C12H20N5O6P
SMILES
CCOP(=O)(CC[C@H](CO)OCN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C12H20N5O6P/c1-2-23-24(20,21)4-3-8(5-18)22-7-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8,18H,2-5,7H2,1H3,(H,20,21)(H3,13,15,16,19)/t8-/m1/s1
InChIKey
SHTSUAVVZOYEBO-MRVPVSSYSA-N
Compound name
[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-4-hydroxybutyl]-ethoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

361.1151 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12238 180.7
[M+Na]+ 384.10432 187.3
[M-H]- 360.10782 175.3
[M+NH4]+ 379.14892 188.4
[M+K]+ 400.07826 184.9
[M+H-H2O]+ 344.11236 170.0
[M+HCOO]- 406.11330 200.3
[M+CH3COO]- 420.12895 209.4
[M+Na-2H]- 382.08977 181.6
[M]+ 361.11455 184.7
[M]- 361.11565 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.