CID 122706279

Stearoyl adenylate

Structural Information

Molecular Formula
C28H48N5O8P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1
InChIKey
SWOLRYFPKWBFHG-VGSCBBJJSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

613.32404 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.33132 248.5
[M+Na]+ 636.31326 247.3
[M-H]- 612.31676 245.3
[M+NH4]+ 631.35786 246.1
[M+K]+ 652.28720 245.5
[M+H-H2O]+ 596.32130 236.1
[M+HCOO]- 658.32224 261.1
[M+CH3COO]- 672.33789 258.8
[M+Na-2H]- 634.29871 240.6
[M]+ 613.32349 256.9
[M]- 613.32459 256.9
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.