CID 16076854

[(1s,2r)-2-(6-aminopurin-9-yl)-2-phenyl-cyclopropyl]methoxymethylphosphonic acid

Structural Information

Molecular Formula
C16H18N5O4P
SMILES
C1[C@@H]([C@]1(C2=CC=CC=C2)N3C=NC4=C(N=CN=C43)N)COCP(=O)(O)O
InChI
InChI=1S/C16H18N5O4P/c17-14-13-15(19-8-18-14)21(9-20-13)16(11-4-2-1-3-5-11)6-12(16)7-25-10-26(22,23)24/h1-5,8-9,12H,6-7,10H2,(H2,17,18,19)(H2,22,23,24)/t12-,16+/m1/s1
InChIKey
FVDJCXNKRGRDJE-WBMJQRKESA-N
Compound name
[(1S,2R)-2-(6-aminopurin-9-yl)-2-phenylcyclopropyl]methoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.10965 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11693 192.4
[M+Na]+ 398.09887 202.3
[M-H]- 374.10237 195.1
[M+NH4]+ 393.14347 197.4
[M+K]+ 414.07281 196.2
[M+H-H2O]+ 358.10691 181.8
[M+HCOO]- 420.10785 213.8
[M+CH3COO]- 434.12350 214.7
[M+Na-2H]- 396.08432 195.2
[M]+ 375.10910 196.8
[M]- 375.11020 196.8
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.