CID 514383

Cf1719

Structural Information

Molecular Formula
C26H32N7O5P
SMILES
COC(=O)[C@@H]1CCCN1P(=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/C26H32N7O5P/c1-36-25(34)21-8-5-13-33(21)39(35,38-20-6-3-2-4-7-20)37-15-17-9-12-19(14-17)32-16-28-22-23(29-18-10-11-18)30-26(27)31-24(22)32/h2-4,6-7,9,12,16-19,21H,5,8,10-11,13-15H2,1H3,(H3,27,29,30,31)/t17-,19+,21+,39?/m1/s1
InChIKey
MHEOEQXAIZAOOB-OLYQNMPESA-N
Compound name
methyl (2S)-1-[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.2203 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.22758 219.0
[M+Na]+ 576.20952 222.4
[M-H]- 552.21302 228.7
[M+NH4]+ 571.25412 217.4
[M+K]+ 592.18346 217.6
[M+H-H2O]+ 536.21756 208.0
[M+HCOO]- 598.21850 238.7
[M+CH3COO]- 612.23415 251.6
[M+Na-2H]- 574.19497 212.9
[M]+ 553.21975 222.2
[M]- 553.22085 222.2
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.