CID 102515502

17-(4-hydroxyphenyl)heptadecanoyl-amp(1-)

Structural Information

Molecular Formula
C33H50N5O9P
SMILES
C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1
InChIKey
SNPFUIGRBWOCGB-FTBITJBVSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 17-(4-hydroxyphenyl)heptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

691.3346 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.34188 261.5
[M+Na]+ 714.32382 258.5
[M-H]- 690.32732 260.4
[M+NH4]+ 709.36842 254.5
[M+K]+ 730.29776 256.7
[M+H-H2O]+ 674.33186 248.1
[M+HCOO]- 736.33280 272.0
[M+CH3COO]- 750.34845 270.9
[M+Na-2H]- 712.30927 253.0
[M]+ 691.33405 268.4
[M]- 691.33515 268.4
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.