CID 465382

D4a benzyl phosphate deriv.

Structural Information

Molecular Formula
C26H27N6O6P
SMILES
CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C26H27N6O6P/c1-18(26(33)35-14-19-8-4-2-5-9-19)31-39(34,38-20-10-6-3-7-11-20)36-15-21-12-13-22(37-21)32-17-30-23-24(27)28-16-29-25(23)32/h2-13,16-18,21-22H,14-15H2,1H3,(H,31,34)(H2,27,28,29)/t18?,21-,22+,39?/m0/s1
InChIKey
OJRXJKPOXXIDMV-OAXBRQIYSA-N
Compound name
benzyl 2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.18028 218.6
[M+Na]+ 573.16222 220.4
[M-H]- 549.16572 227.0
[M+NH4]+ 568.20682 218.6
[M+K]+ 589.13616 219.5
[M+H-H2O]+ 533.17026 204.1
[M+HCOO]- 595.17120 239.6
[M+CH3COO]- 609.18685 250.6
[M+Na-2H]- 571.14767 217.6
[M]+ 550.17245 222.5
[M]- 550.17355 222.5
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.