CID 5496354

Cf1587

Structural Information

Molecular Formula
C25H32N7O5P
SMILES
CCOC(=O)[C@H](C)NP(=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/C25H32N7O5P/c1-3-35-24(33)16(2)31-38(34,37-20-7-5-4-6-8-20)36-14-17-9-12-19(13-17)32-15-27-21-22(28-18-10-11-18)29-25(26)30-23(21)32/h4-9,12,15-19H,3,10-11,13-14H2,1-2H3,(H,31,34)(H3,26,28,29,30)/t16-,17+,19-,38?/m0/s1
InChIKey
KZZAQFPEYTWXPK-UHLLGSJKSA-N
Compound name
ethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.2203 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.22758 218.3
[M+Na]+ 564.20952 221.6
[M-H]- 540.21302 226.0
[M+NH4]+ 559.25412 216.7
[M+K]+ 580.18346 216.9
[M+H-H2O]+ 524.21756 206.8
[M+HCOO]- 586.21850 240.9
[M+CH3COO]- 600.23415 254.1
[M+Na-2H]- 562.19497 216.3
[M]+ 541.21975 223.8
[M]- 541.22085 223.8
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.