CID 165368679

(e,e)-piperoyl-amp

Structural Information

Molecular Formula
C22H22N5O10P
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C22H22N5O10P/c23-20-17-21(25-9-24-20)27(10-26-17)22-19(30)18(29)15(36-22)8-35-38(31,32)37-16(28)4-2-1-3-12-5-6-13-14(7-12)34-11-33-13/h1-7,9-10,15,18-19,22,29-30H,8,11H2,(H,31,32)(H2,23,24,25)/b3-1+,4-2+/t15-,18-,19-,22-/m1/s1
InChIKey
IKECPGUQUUTZIL-OZTNHYSXSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1104 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.11768 217.7
[M+Na]+ 570.09962 220.9
[M-H]- 546.10312 222.6
[M+NH4]+ 565.14422 217.3
[M+K]+ 586.07356 222.8
[M+H-H2O]+ 530.10766 209.0
[M+HCOO]- 592.10860 231.0
[M+CH3COO]- 606.12425 242.7
[M+Na-2H]- 568.08507 210.8
[M]+ 547.10985 218.4
[M]- 547.11095 218.4
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.