CID 46832246

Marlignan b

Structural Information

Molecular Formula
C21H26O6
SMILES
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)O)O)OC)O
InChI
InChI=1S/C21H26O6/c1-10-6-12-8-14(22)20(26-4)18(23)16(12)17-13(7-11(10)2)9-15(25-3)21(27-5)19(17)24/h8-11,22-24H,6-7H2,1-5H3/t10-,11+/m1/s1
InChIKey
FEKVZUDOFFNYLV-MNOVXSKESA-N
Compound name
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.17294 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 182.7
[M+Na]+ 397.16216 188.5
[M-H]- 373.16566 184.0
[M+NH4]+ 392.20676 188.8
[M+K]+ 413.13610 187.7
[M+H-H2O]+ 357.17020 178.5
[M+HCOO]- 419.17114 188.7
[M+CH3COO]- 433.18679 237.9
[M+Na-2H]- 395.14761 179.4
[M]+ 374.17239 184.7
[M]- 374.17349 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.