CID 381951

Nsc669264

Structural Information

Molecular Formula
C29H52ClN5O11P2
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)Cl
InChI
InChI=1S/C29H52ClN5O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-42-17-22(30)18-43-47(38,39)46-48(40,41)44-19-23-25(36)26(37)29(45-23)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)
InChIKey
UGRGSIHNBMMWHX-UHFFFAOYSA-N
Compound name
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2-chloro-3-hexadecoxypropyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.2827 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.28998 243.3
[M+Na]+ 766.27192 248.5
[M-H]- 742.27542 237.5
[M+NH4]+ 761.31652 243.0
[M+K]+ 782.24586 242.1
[M+H-H2O]+ 726.27996 227.1
[M+HCOO]- 788.28090 244.7
[M+CH3COO]- 802.29655 276.6
[M+Na-2H]- 764.25737 241.5
[M]+ 743.28215 240.7
[M]- 743.28325 240.7
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.