CID 500235

Nsc672973

Structural Information

Molecular Formula
C29H52ClN5O10P2
SMILES
CCCCCCCCCCCCCCCCOCC(CP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)Cl
InChI
InChI=1S/C29H52ClN5O10P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-42-17-22(30)19-46(38,39)45-47(40,41)43-18-23-25(36)26(37)29(44-23)35-21-34-24-27(31)32-20-33-28(24)35/h20-23,25-26,29,36-37H,2-19H2,1H3,(H,38,39)(H,40,41)(H2,31,32,33)/t22?,23-,25-,26-,29-/m1/s1
InChIKey
MUQIOBLJHGULKS-VKXYRRCWSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-chloro-3-hexadecoxypropyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.2878 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.29508 241.5
[M+Na]+ 750.27702 247.0
[M-H]- 726.28052 235.7
[M+NH4]+ 745.32162 245.3
[M+K]+ 766.25096 261.1
[M+H-H2O]+ 710.28506 251.4
[M+HCOO]- 772.28600 243.0
[M+CH3COO]- 786.30165 274.6
[M+Na-2H]- 748.26247 239.9
[M]+ 727.28725 239.7
[M]- 727.28835 239.7
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.