CID 122706366

Icosanoyl-amp

Structural Information

Molecular Formula
C30H52N5O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C30H52N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)43-44(39,40)41-20-23-26(37)27(38)30(42-23)35-22-34-25-28(31)32-21-33-29(25)35/h21-23,26-27,30,37-38H,2-20H2,1H3,(H,39,40)(H2,31,32,33)/t23-,26-,27-,30-/m1/s1
InChIKey
IBBLAKBUPKFSJS-WFCSWSGSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.35535 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.36263 256.5
[M+Na]+ 664.34457 254.3
[M-H]- 640.34807 252.9
[M+NH4]+ 659.38917 252.9
[M+K]+ 680.31851 252.3
[M+H-H2O]+ 624.35261 243.8
[M+HCOO]- 686.35355 268.4
[M+CH3COO]- 700.36920 264.2
[M+Na-2H]- 662.33002 247.7
[M]+ 641.35480 265.4
[M]- 641.35590 265.4
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.