CID 514358

Cf1588

Structural Information

Molecular Formula
C23H28N7O5P
SMILES
COC(=O)CNP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5
InChI
InChI=1S/C23H28N7O5P/c1-33-19(31)12-26-36(32,35-18-5-3-2-4-6-18)34-13-15-7-10-17(11-15)30-14-25-20-21(27-16-8-9-16)28-23(24)29-22(20)30/h2-7,10,14-17H,8-9,11-13H2,1H3,(H,26,32)(H3,24,27,28,29)/t15-,17+,36?/m1/s1
InChIKey
WXCOHGXZTUQTTN-UKLCGUQPSA-N
Compound name
methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.18896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.19624 211.3
[M+Na]+ 536.17818 215.9
[M-H]- 512.18168 219.2
[M+NH4]+ 531.22278 210.8
[M+K]+ 552.15212 210.8
[M+H-H2O]+ 496.18622 199.8
[M+HCOO]- 558.18716 235.4
[M+CH3COO]- 572.20281 248.0
[M+Na-2H]- 534.16363 210.9
[M]+ 513.18841 216.7
[M]- 513.18951 216.7
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.