CID 5496374

Cf1714

Structural Information

Molecular Formula
C28H36N7O7P
SMILES
CCOC(=O)C[C@@H](C(=O)OCC)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/C28H36N7O7P/c1-3-39-23(36)15-22(27(37)40-4-2)34-43(38,42-21-8-6-5-7-9-21)41-16-18-10-13-20(14-18)35-17-30-24-25(31-19-11-12-19)32-28(29)33-26(24)35/h5-10,13,17-20,22H,3-4,11-12,14-16H2,1-2H3,(H,34,38)(H3,29,31,32,33)/t18-,20+,22+,43?/m1/s1
InChIKey
SHEFZHXPEDVPGT-LFSHJOLOSA-N
Compound name
diethyl (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

613.2414 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.24868 231.1
[M+Na]+ 636.23062 232.1
[M-H]- 612.23412 238.5
[M+NH4]+ 631.27522 226.3
[M+K]+ 652.20456 228.7
[M+H-H2O]+ 596.23866 219.8
[M+HCOO]- 658.23960 252.1
[M+CH3COO]- 672.25525 265.8
[M+Na-2H]- 634.21607 228.2
[M]+ 613.24085 238.7
[M]- 613.24195 238.7
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.