CID 5496355

Cf1589

Structural Information

Molecular Formula
C26H32N7O7P
SMILES
COC(=O)C[C@@H](C(=O)OC)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/C26H32N7O7P/c1-37-21(34)13-20(25(35)38-2)32-41(36,40-19-6-4-3-5-7-19)39-14-16-8-11-18(12-16)33-15-28-22-23(29-17-9-10-17)30-26(27)31-24(22)33/h3-8,11,15-18,20H,9-10,12-14H2,1-2H3,(H,32,36)(H3,27,29,30,31)/t16-,18+,20+,41?/m1/s1
InChIKey
VJHBWYFUZMLABI-FUSVATSTSA-N
Compound name
dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.2101 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.21738 223.9
[M+Na]+ 608.19932 225.8
[M-H]- 584.20282 231.6
[M+NH4]+ 603.24392 220.2
[M+K]+ 624.17326 222.6
[M+H-H2O]+ 568.20736 212.9
[M+HCOO]- 630.20830 245.5
[M+CH3COO]- 644.22395 260.6
[M+Na-2H]- 606.18477 221.7
[M]+ 585.20955 231.0
[M]- 585.21065 231.0
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.