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

literature stripe

Patent stripe

patents stripe