CID 11314386

Chembl372812

Structural Information

Molecular Formula
C15H17N6O3P
SMILES
C1C2=CC=CC=C2NP(=O)(O1)COCCN3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C15H17N6O3P/c16-14-13-15(18-8-17-14)21(9-19-13)5-6-23-10-25(22)20-12-4-2-1-3-11(12)7-24-25/h1-4,8-9H,5-7,10H2,(H,20,22)(H2,16,17,18)
InChIKey
RELNQNWDRHOCQJ-UHFFFAOYSA-N
Compound name
9-[2-[(2-oxo-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

360.11 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11728 181.4
[M+Na]+ 383.09922 190.0
[M-H]- 359.10272 181.4
[M+NH4]+ 378.14382 190.2
[M+K]+ 399.07316 185.6
[M+H-H2O]+ 343.10726 167.4
[M+HCOO]- 405.10820 200.5
[M+CH3COO]- 419.12385 189.7
[M+Na-2H]- 381.08467 184.6
[M]+ 360.10945 182.2
[M]- 360.11055 182.2
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