CID 5496375

Cf1715

Structural Information

Molecular Formula
C26H34N7O5PS
SMILES
COC(=O)[C@H](CCSC)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/C26H34N7O5PS/c1-36-25(34)21(12-13-40-2)32-39(35,38-20-6-4-3-5-7-20)37-15-17-8-11-19(14-17)33-16-28-22-23(29-18-9-10-18)30-26(27)31-24(22)33/h3-8,11,16-19,21H,9-10,12-15H2,1-2H3,(H,32,35)(H3,27,29,30,31)/t17-,19+,21+,39?/m1/s1
InChIKey
YBIAEYRFLUFPTA-OLYQNMPESA-N
Compound name
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.20795 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.21523 221.0
[M+Na]+ 610.19717 224.1
[M-H]- 586.20067 228.3
[M+NH4]+ 605.24177 218.5
[M+K]+ 626.17111 219.1
[M+H-H2O]+ 570.20521 210.7
[M+HCOO]- 632.20615 239.6
[M+CH3COO]- 646.22180 259.6
[M+Na-2H]- 608.18262 218.5
[M]+ 587.20740 229.0
[M]- 587.20850 229.0
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.