CID 16076850

9-[(1r,2s)-2-(diisopropoxyphosphorylmethoxymethyl)-1-phenyl-cyclopropyl]purin-6-amine

Structural Information

Molecular Formula
C22H30N5O4P
SMILES
CC(C)OP(=O)(COC[C@H]1C[C@@]1(C2=CC=CC=C2)N3C=NC4=C(N=CN=C43)N)OC(C)C
InChI
InChI=1S/C22H30N5O4P/c1-15(2)30-32(28,31-16(3)4)14-29-11-18-10-22(18,17-8-6-5-7-9-17)27-13-26-19-20(23)24-12-25-21(19)27/h5-9,12-13,15-16,18H,10-11,14H2,1-4H3,(H2,23,24,25)/t18-,22+/m1/s1
InChIKey
MJBADUNVCFZWCS-GCJKJVERSA-N
Compound name
9-[(1R,2S)-2-[di(propan-2-yloxy)phosphorylmethoxymethyl]-1-phenylcyclopropyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.20355 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.21083 216.7
[M+Na]+ 482.19277 223.9
[M-H]- 458.19627 221.1
[M+NH4]+ 477.23737 219.5
[M+K]+ 498.16671 219.5
[M+H-H2O]+ 442.20081 204.9
[M+HCOO]- 504.20175 237.1
[M+CH3COO]- 518.21740 236.9
[M+Na-2H]- 480.17822 215.4
[M]+ 459.20300 225.1
[M]- 459.20410 225.1
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.