CID 11668852

Chembl197433

Structural Information

Molecular Formula
C19H24N5O4P
SMILES
CC(C)(C)C1=CC=CC2=C1OP(=O)(OC2)COCCN3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C19H24N5O4P/c1-19(2,3)14-6-4-5-13-9-27-29(25,28-16(13)14)12-26-8-7-24-11-23-15-17(20)21-10-22-18(15)24/h4-6,10-11H,7-9,12H2,1-3H3,(H2,20,21,22)
InChIKey
CUQAEQOOMMNBKX-UHFFFAOYSA-N
Compound name
9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1566 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16388 204.0
[M+Na]+ 440.14582 212.5
[M-H]- 416.14932 207.3
[M+NH4]+ 435.19042 211.6
[M+K]+ 456.11976 210.6
[M+H-H2O]+ 400.15386 190.8
[M+HCOO]- 462.15480 222.1
[M+CH3COO]- 476.17045 227.2
[M+Na-2H]- 438.13127 206.4
[M]+ 417.15605 209.1
[M]- 417.15715 209.1
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.