CID 118988609

(e)-caffeoyl-amp

Structural Information

Molecular Formula
C19H20N5O10P
SMILES
C1=CC(=C(C=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)O
InChI
InChI=1S/C19H20N5O10P/c20-17-14-18(22-7-21-17)24(8-23-14)19-16(29)15(28)12(33-19)6-32-35(30,31)34-13(27)4-2-9-1-3-10(25)11(26)5-9/h1-5,7-8,12,15-16,19,25-26,28-29H,6H2,(H,30,31)(H2,20,21,22)/b4-2+/t12-,15-,16-,19-/m1/s1
InChIKey
HDSGMSZEZRYUTA-LNTBVICDSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.0948 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.10208 208.4
[M+Na]+ 532.08402 212.3
[M-H]- 508.08752 209.1
[M+NH4]+ 527.12862 208.4
[M+K]+ 548.05796 212.1
[M+H-H2O]+ 492.09206 197.8
[M+HCOO]- 554.09300 222.4
[M+CH3COO]- 568.10865 233.9
[M+Na-2H]- 530.06947 207.5
[M]+ 509.09425 210.6
[M]- 509.09535 210.6
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.