CID 118988608

(e)-4-coumaroyl-amp

Structural Information

Molecular Formula
C19H20N5O9P
SMILES
C1=CC(=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/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-6,8-9,12,15-16,19,25,27-28H,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1
InChIKey
NEHWTTYGYVLSIC-PFQVGCJCSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.09985 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.10713 205.7
[M+Na]+ 516.08907 209.9
[M-H]- 492.09257 207.3
[M+NH4]+ 511.13367 206.9
[M+K]+ 532.06301 209.2
[M+H-H2O]+ 476.09711 194.7
[M+HCOO]- 538.09805 221.3
[M+CH3COO]- 552.11370 231.4
[M+Na-2H]- 514.07452 202.8
[M]+ 493.09930 207.9
[M]- 493.10040 207.9
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.