CID 164575944

(e)-sinapoyl-amp

Structural Information

Molecular Formula
C21H24N5O11P
SMILES
COC1=CC(=CC(=C1O)OC)/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
InChI
InChI=1S/C21H24N5O11P/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-14(27)37-38(31,32)35-7-13-17(29)18(30)21(36-13)26-9-25-15-19(22)23-8-24-20(15)26/h3-6,8-9,13,17-18,21,28-30H,7H2,1-2H3,(H,31,32)(H2,22,23,24)/b4-3+/t13-,17-,18-,21-/m1/s1
InChIKey
IEHUREDUHQQSOO-ZSYRKKTNSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.121 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.12828 218.0
[M+Na]+ 576.11022 222.6
[M-H]- 552.11372 211.4
[M+NH4]+ 571.15482 217.7
[M+K]+ 592.08416 223.0
[M+H-H2O]+ 536.11826 207.1
[M+HCOO]- 598.11920 219.8
[M+CH3COO]- 612.13485 245.0
[M+Na-2H]- 574.09567 216.9
[M]+ 553.12045 222.3
[M]- 553.12155 222.3
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.