CID 5496369

Cf1706

Structural Information

Molecular Formula
C28H38N7O5P
SMILES
CCCCCOC(=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/C28H38N7O5P/c1-3-4-8-15-38-27(36)19(2)34-41(37,40-23-9-6-5-7-10-23)39-17-20-11-14-22(16-20)35-18-30-24-25(31-21-12-13-21)32-28(29)33-26(24)35/h5-7,9-11,14,18-22H,3-4,8,12-13,15-17H2,1-2H3,(H,34,37)(H3,29,31,32,33)/t19-,20+,22-,41?/m0/s1
InChIKey
KSLWNNNNYFXPCT-HQJXHMSESA-N
Compound name
pentyl (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

0
References

0
Patents

583.2672 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.27448 229.2
[M+Na]+ 606.25642 231.1
[M-H]- 582.25992 236.4
[M+NH4]+ 601.30102 225.9
[M+K]+ 622.23036 226.0
[M+H-H2O]+ 566.26446 217.3
[M+HCOO]- 628.26540 250.8
[M+CH3COO]- 642.28105 262.0
[M+Na-2H]- 604.24187 226.0
[M]+ 583.26665 235.6
[M]- 583.26775 235.6
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.