CID 53646915

Octanoyl-amp

Structural Information

Molecular Formula
C18H28N5O8P
SMILES
CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C18H28N5O8P/c1-2-3-4-5-6-7-12(24)31-32(27,28)29-8-11-14(25)15(26)18(30-11)23-10-22-13-16(19)20-9-21-17(13)23/h9-11,14-15,18,25-26H,2-8H2,1H3,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKey
AJYSFZDSJUTHRW-XKLVTHTNSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.16754 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17482 207.2
[M+Na]+ 496.15676 210.7
[M-H]- 472.16026 205.7
[M+NH4]+ 491.20136 210.5
[M+K]+ 512.13070 210.4
[M+H-H2O]+ 456.16480 196.4
[M+HCOO]- 518.16574 223.2
[M+CH3COO]- 532.18139 230.9
[M+Na-2H]- 494.14221 203.4
[M]+ 473.16699 212.5
[M]- 473.16809 212.5
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.