CID 118988610

(e)-feruloyl-amp

Structural Information

Molecular Formula
C20H22N5O10P
SMILES
COC1=C(C=CC(=C1)/C=C/C(=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/C20H22N5O10P/c1-32-12-6-10(2-4-11(12)26)3-5-14(27)35-36(30,31)33-7-13-16(28)17(29)20(34-13)25-9-24-15-18(21)22-8-23-19(15)25/h2-6,8-9,13,16-17,20,26,28-29H,7H2,1H3,(H,30,31)(H2,21,22,23)/b5-3+/t13-,16-,17-,20-/m1/s1
InChIKey
PWYOJDOMPJUZED-NLGGRGNSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1104 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.11768 212.0
[M+Na]+ 546.09962 215.9
[M-H]- 522.10312 213.8
[M+NH4]+ 541.14422 212.1
[M+K]+ 562.07356 216.2
[M+H-H2O]+ 506.10766 201.0
[M+HCOO]- 568.10860 227.2
[M+CH3COO]- 582.12425 238.2
[M+Na-2H]- 544.08507 208.6
[M]+ 523.10985 216.2
[M]- 523.11095 216.2
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.