CID 11994807

Chembl1185053

Structural Information

Molecular Formula
C24H32N7O5P
SMILES
COC(=O)[C@H](CCCCN)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C24H32N7O5P/c1-34-24(32)20(9-5-6-12-25)30-37(33,36-19-7-3-2-4-8-19)35-14-17-10-11-18(13-17)31-16-29-21-22(26)27-15-28-23(21)31/h2-4,7-8,10-11,15-18,20H,5-6,9,12-14,25H2,1H3,(H,30,33)(H2,26,27,28)/t17-,18+,20-,37?/m0/s1
InChIKey
RSRDIFBRJXTGHG-GPMITKPVSA-N
Compound name
methyl (2S)-6-amino-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.2203 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.22758 215.3
[M+Na]+ 552.20952 216.1
[M-H]- 528.21302 219.4
[M+NH4]+ 547.25412 217.9
[M+K]+ 568.18346 214.3
[M+H-H2O]+ 512.21756 201.4
[M+HCOO]- 574.21850 237.4
[M+CH3COO]- 588.23415 251.0
[M+Na-2H]- 550.19497 213.5
[M]+ 529.21975 218.2
[M]- 529.22085 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.