CID 131751587

Butyl 3-o-caffeoylquinate

Structural Information

Molecular Formula
C20H26O9
SMILES
CCCCOC(=O)C1(CC(C(C(C1)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5-
InChIKey
VNLREARKISTOAD-ALCCZGGFSA-N
Compound name
butyl 3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

410.15768 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16496 192.4
[M+Na]+ 433.14690 195.7
[M-H]- 409.15040 191.6
[M+NH4]+ 428.19150 201.2
[M+K]+ 449.12084 193.3
[M+H-H2O]+ 393.15494 186.1
[M+HCOO]- 455.15588 202.9
[M+CH3COO]- 469.17153 213.1
[M+Na-2H]- 431.13235 189.0
[M]+ 410.15713 192.2
[M]- 410.15823 192.2
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

patents stripe