CID 6475420

3-(3-phenylprop-2-enoylamino)-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

Structural Information

Molecular Formula
C19H18N6O5
SMILES
C1=CC=C(C=C1)/C=C\C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O
InChI
InChI=1S/C19H18N6O5/c20-16-13-17(22-8-21-16)25(9-23-13)18-14(27)12(15(30-18)19(28)29)24-11(26)7-6-10-4-2-1-3-5-10/h1-9,12,14-15,18,27H,(H,24,26)(H,28,29)(H2,20,21,22)/b7-6-/t12-,14+,15-,18+/m0/s1
InChIKey
SCPBKCBIVVNJQP-YHXNOKRMSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(Z)-3-phenylprop-2-enoyl]amino]oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.13388 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14116 192.3
[M+Na]+ 433.12310 199.0
[M-H]- 409.12660 197.4
[M+NH4]+ 428.16770 198.1
[M+K]+ 449.09704 194.9
[M+H-H2O]+ 393.13114 182.7
[M+HCOO]- 455.13208 207.9
[M+CH3COO]- 469.14773 200.2
[M+Na-2H]- 431.10855 191.4
[M]+ 410.13333 192.1
[M]- 410.13443 192.1
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.