CID 102515189

Docosanoyl-amp

Structural Information

Molecular Formula
C32H56N5O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C32H56N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(38)45-46(41,42)43-22-25-28(39)29(40)32(44-25)37-24-36-27-30(33)34-23-35-31(27)37/h23-25,28-29,32,39-40H,2-22H2,1H3,(H,41,42)(H2,33,34,35)/t25-,28-,29-,32-/m1/s1
InChIKey
GSAWLIAMNVVWQN-FANUBLADSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

669.38666 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.39394 264.4
[M+Na]+ 692.37588 261.3
[M-H]- 668.37938 260.4
[M+NH4]+ 687.42048 259.6
[M+K]+ 708.34982 258.9
[M+H-H2O]+ 652.38392 251.3
[M+HCOO]- 714.38486 275.6
[M+CH3COO]- 728.40051 269.7
[M+Na-2H]- 690.36133 254.8
[M]+ 669.38611 273.9
[M]- 669.38721 273.9
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.