CID 131752044

Yuccaol a

Structural Information

Molecular Formula
C29H20O8
SMILES
C1=CC(=CC=C1/C=C/C2=C3C(=CC(=C2)O)OC(=O)C34C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C29H20O8/c30-18-7-2-15(3-8-18)1-4-17-11-20(32)13-23-25(17)29(28(35)37-23)26-22(34)12-21(33)14-24(26)36-27(29)16-5-9-19(31)10-6-16/h1-14,27,30-34H/b4-1+
InChIKey
YOJXOIWMUVWNAB-DAFODLJHSA-N
Compound name
4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.1158 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12308 215.0
[M+Na]+ 519.10502 224.3
[M-H]- 495.10852 225.9
[M+NH4]+ 514.14962 223.8
[M+K]+ 535.07896 220.3
[M+H-H2O]+ 479.11306 208.5
[M+HCOO]- 541.11400 226.5
[M+CH3COO]- 555.12965 223.3
[M+Na-2H]- 517.09047 213.7
[M]+ 496.11525 217.9
[M]- 496.11635 217.9
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.