CID 6475101

4-(butoxycarbonyl)-2,4,6-trihydroxycyclohexyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C21H28O9
SMILES
CCCCOC(=O)C1(CC(C(C(C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)O
InChI
InChI=1S/C21H28O9/c1-3-4-9-29-20(26)21(27)11-15(23)19(16(24)12-21)30-18(25)8-6-13-5-7-14(22)17(10-13)28-2/h5-8,10,15-16,19,22-24,27H,3-4,9,11-12H2,1-2H3/b8-6+
InChIKey
CFSGXVCRNZCANZ-SOFGYWHQSA-N
Compound name
butyl 1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.17334 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18062 195.9
[M+Na]+ 447.16256 199.2
[M-H]- 423.16606 196.3
[M+NH4]+ 442.20716 204.9
[M+K]+ 463.13650 197.4
[M+H-H2O]+ 407.17060 189.2
[M+HCOO]- 469.17154 207.6
[M+CH3COO]- 483.18719 217.9
[M+Na-2H]- 445.14801 192.6
[M]+ 424.17279 197.8
[M]- 424.17389 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.