CID 171119117

6'-o-caffeoylioxide

Structural Information

Molecular Formula
C25H26O14
SMILES
C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C25H26O14/c26-14-5-1-10(7-15(14)27)2-6-17(28)36-9-16-19(29)20(30)21(31)25(38-16)39-24-18-11(3-4-12(18)22(32)33)13(8-37-24)23(34)35/h1-2,4-8,11,16,18-21,24-27,29-31H,3,9H2,(H,32,33)(H,34,35)/b6-2+/t11-,16-,18+,19-,20+,21-,24+,25+/m1/s1
InChIKey
HYDBPNFUXPKLFO-SJSUWJCVSA-N
Compound name
(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.13226 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.13954 225.4
[M+Na]+ 573.12148 227.3
[M-H]- 549.12498 223.2
[M+NH4]+ 568.16608 226.6
[M+K]+ 589.09542 226.6
[M+H-H2O]+ 533.12952 213.5
[M+HCOO]- 595.13046 228.6
[M+CH3COO]- 609.14611 242.5
[M+Na-2H]- 571.10693 243.8
[M]+ 550.13171 234.1
[M]- 550.13281 234.1
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.