CID 16126781

Chembl518081

Structural Information

Molecular Formula
C26H30O5
SMILES
CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OC[C@@H](C3)C4=C(C(=C(C=C4)OC)O)O)C)C
InChI
InChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3/t18-,26?/m1/s1
InChIKey
GRHKVSQNMXZXME-QOBPCVTDSA-N
Compound name
3-methoxy-6-[(3S)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

422.20932 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21660 205.9
[M+Na]+ 445.19854 212.2
[M-H]- 421.20204 212.4
[M+NH4]+ 440.24314 216.1
[M+K]+ 461.17248 209.4
[M+H-H2O]+ 405.20658 196.8
[M+HCOO]- 467.20752 216.0
[M+CH3COO]- 481.22317 227.2
[M+Na-2H]- 443.18399 207.0
[M]+ 422.20877 208.2
[M]- 422.20987 208.2
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

No patent data available for this compound.