CID 5496370

Cf1707

Structural Information

Molecular Formula
C29H38N7O5P
SMILES
C[C@@H](C(=O)OC1CCCCC1)NP(=O)(OC[C@H]2C[C@H](C=C2)N3C=NC4=C(N=C(N=C43)N)NC5CC5)OC6=CC=CC=C6
InChI
InChI=1S/C29H38N7O5P/c1-19(28(37)40-23-8-4-2-5-9-23)35-42(38,41-24-10-6-3-7-11-24)39-17-20-12-15-22(16-20)36-18-31-25-26(32-21-13-14-21)33-29(30)34-27(25)36/h3,6-7,10-12,15,18-23H,2,4-5,8-9,13-14,16-17H2,1H3,(H,35,38)(H3,30,32,33,34)/t19-,20+,22-,42?/m0/s1
InChIKey
QWMRGWHHZKBALY-YKQNOKELSA-N
Compound name
cyclohexyl (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

595.2672 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27448 222.1
[M+Na]+ 618.25642 221.9
[M-H]- 594.25992 231.1
[M+NH4]+ 613.30102 217.6
[M+K]+ 634.23036 217.6
[M+H-H2O]+ 578.26446 210.1
[M+HCOO]- 640.26540 240.5
[M+CH3COO]- 654.28105 262.4
[M+Na-2H]- 616.24187 218.5
[M]+ 595.26665 222.4
[M]- 595.26775 222.4
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.