CID 5496358

Cf1646

Structural Information

Molecular Formula
C26H34N7O5P
SMILES
CCCOC(=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/C26H34N7O5P/c1-3-13-36-25(34)17(2)32-39(35,38-21-7-5-4-6-8-21)37-15-18-9-12-20(14-18)33-16-28-22-23(29-19-10-11-19)30-26(27)31-24(22)33/h4-9,12,16-20H,3,10-11,13-15H2,1-2H3,(H,32,35)(H3,27,29,30,31)/t17-,18+,20-,39?/m0/s1
InChIKey
DCMJKRFEASRZMD-HIXTZNJNSA-N
Compound name
propyl (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

555.2359 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.24318 221.9
[M+Na]+ 578.22512 224.8
[M-H]- 554.22862 229.5
[M+NH4]+ 573.26972 219.8
[M+K]+ 594.19906 219.9
[M+H-H2O]+ 538.23316 210.3
[M+HCOO]- 600.23410 244.2
[M+CH3COO]- 614.24975 256.8
[M+Na-2H]- 576.21057 219.5
[M]+ 555.23535 227.8
[M]- 555.23645 227.8
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.