CID 492960

Chembl107215

Structural Information

Molecular Formula
C18H17F6N6O6PS
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
InChI
InChI=1S/C18H17F6N6O6PS/c19-17(20,21)7-35-37(33,36-8-18(22,23)24)10-34-6-5-29-9-26-13-14(29)27-16(25)28-15(13)38-12-3-1-11(2-4-12)30(31)32/h1-4,9H,5-8,10H2,(H2,25,27,28)
InChIKey
DDWPGCGBYCNLQN-UHFFFAOYSA-N
Compound name
9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-nitrophenyl)sulfanylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

590.0572 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.06448 216.6
[M+Na]+ 613.04642 222.0
[M-H]- 589.04992 211.6
[M+NH4]+ 608.09102 216.5
[M+K]+ 629.02036 213.4
[M+H-H2O]+ 573.05446 204.4
[M+HCOO]- 635.05540 227.6
[M+CH3COO]- 649.07105 245.1
[M+Na-2H]- 611.03187 223.4
[M]+ 590.05665 215.6
[M]- 590.05775 215.6
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.