CID 135542168

3-me-cyclosal-d4imp

Structural Information

Molecular Formula
C18H17N4O6P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3C=C[C@@H](O3)N4C=NC5=C4N=CNC5=O
InChI
InChI=1S/C18H17N4O6P/c1-11-3-2-4-12-7-25-29(24,28-16(11)12)26-8-13-5-6-14(27-13)22-10-21-15-17(22)19-9-20-18(15)23/h2-6,9-10,13-14H,7-8H2,1H3,(H,19,20,23)/t13-,14+,29?/m0/s1
InChIKey
LSXMZVQPXHYPJJ-BWIOJWINSA-N
Compound name
9-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.08856 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09584 192.1
[M+Na]+ 439.07778 201.8
[M-H]- 415.08128 199.1
[M+NH4]+ 434.12238 199.4
[M+K]+ 455.05172 201.1
[M+H-H2O]+ 399.08582 180.0
[M+HCOO]- 461.08676 210.3
[M+CH3COO]- 475.10241 201.6
[M+Na-2H]- 437.06323 191.0
[M]+ 416.08801 197.0
[M]- 416.08911 197.0
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

No patent data available for this compound.