CID 71577339

Marlignan n

Structural Information

Molecular Formula
C22H28O7
SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)O)OC)OC)O)O)OC)OC
InChI
InChI=1S/C22H28O7/c1-10-7-12-8-14(26-3)21(28-5)19(24)16(12)17-13(18(23)11(10)2)9-15(27-4)22(29-6)20(17)25/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m0/s1
InChIKey
HEKJLNPRSYUANJ-LDLUMPKVSA-N
Compound name
(8R,9S,10S)-4,5,14,15-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,8,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.1835 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 187.6
[M+Na]+ 427.17272 193.3
[M-H]- 403.17622 188.9
[M+NH4]+ 422.21732 193.1
[M+K]+ 443.14666 192.8
[M+H-H2O]+ 387.18076 183.1
[M+HCOO]- 449.18170 193.3
[M+CH3COO]- 463.19735 240.8
[M+Na-2H]- 425.15817 183.7
[M]+ 404.18295 190.4
[M]- 404.18405 190.4
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.