CID 46832527

Marlignan l

Structural Information

Molecular Formula
C22H28O7
SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)O)OC)OC)OC)OC)O
InChI
InChI=1S/C22H28O7/c1-11-7-12-8-14(23)18(26-3)20(28-5)16(12)17-13(10-22(11,2)25)9-15(24)19(27-4)21(17)29-6/h8-9,11,23-25H,7,10H2,1-6H3/t11-,22-/m0/s1
InChIKey
MJFWZSINVRYQFD-SAHAZLINSA-N
Compound name
(9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,9,14-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.1835 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 191.8
[M+Na]+ 427.17272 197.6
[M-H]- 403.17622 193.0
[M+NH4]+ 422.21732 198.0
[M+K]+ 443.14666 197.1
[M+H-H2O]+ 387.18076 187.4
[M+HCOO]- 449.18170 197.4
[M+CH3COO]- 463.19735 239.9
[M+Na-2H]- 425.15817 188.3
[M]+ 404.18295 194.5
[M]- 404.18405 194.5
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.