CID 42607590

Kurzichalcolactone

Structural Information

Molecular Formula
C32H30O7
SMILES
C1CC2CC(CC(O2)(C=CC3=CC=CC=C3)O)C4=C(C=C(C(=C4O)C(=O)/C=C/C5=CC=CC=C5)O)OC(=O)C1
InChI
InChI=1S/C32H30O7/c33-25(15-14-21-8-3-1-4-9-21)30-26(34)19-27-29(31(30)36)23-18-24(12-7-13-28(35)38-27)39-32(37,20-23)17-16-22-10-5-2-6-11-22/h1-6,8-11,14-17,19,23-24,34,36-37H,7,12-13,18,20H2/b15-14+,17-16?
InChIKey
GHCSEVTXYYGHAC-XWUXPZLFSA-N
Compound name
3,5,15-trihydroxy-15-(2-phenylethenyl)-4-[(E)-3-phenylprop-2-enoyl]-8,14-dioxatricyclo[11.3.1.02,7]heptadeca-2(7),3,5-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.19916 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.20644 227.0
[M+Na]+ 549.18838 230.1
[M-H]- 525.19188 230.3
[M+NH4]+ 544.23298 228.6
[M+K]+ 565.16232 227.1
[M+H-H2O]+ 509.19642 219.7
[M+HCOO]- 571.19736 231.9
[M+CH3COO]- 585.21301 230.5
[M+Na-2H]- 547.17383 225.9
[M]+ 526.19861 221.9
[M]- 526.19971 221.9
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.