CID 118796914

19-(4-hydroxyphenyl)nonadecanoyl-amp(1-)

Structural Information

Molecular Formula
C35H54N5O9P
SMILES
C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=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/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1
InChIKey
XXXMYDPTLCPNMO-CQFMLMEWSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 19-(4-hydroxyphenyl)nonadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

719.3659 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.37318 269.1
[M+Na]+ 742.35512 265.0
[M-H]- 718.35862 267.6
[M+NH4]+ 737.39972 260.9
[M+K]+ 758.32906 263.1
[M+H-H2O]+ 702.36316 255.3
[M+HCOO]- 764.36410 278.9
[M+CH3COO]- 778.37975 276.2
[M+Na-2H]- 740.34057 257.8
[M]+ 719.36535 276.5
[M]- 719.36645 276.5
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.