CID 46888562

Marlignan g

Structural Information

Molecular Formula
C29H34O7
SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OCC4=CC=CC=C4)O)OC)OC)OC)OC)O
InChI
InChI=1S/C29H34O7/c1-16-12-19-13-21(30)26(32-3)28(34-5)23(19)24-20(14-22(31)27(33-4)29(24)35-6)25(17(16)2)36-15-18-10-8-7-9-11-18/h7-11,13-14,16-17,25,30-31H,12,15H2,1-6H3/t16-,17-,25+/m0/s1
InChIKey
HNEIZJMWVBMZCE-XOWTYJCDSA-N
Compound name
(8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyl-8-phenylmethoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

494.23044 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.23772 200.4
[M+Na]+ 517.21966 205.1
[M-H]- 493.22316 203.1
[M+NH4]+ 512.26426 204.1
[M+K]+ 533.19360 204.3
[M+H-H2O]+ 477.22770 194.4
[M+HCOO]- 539.22864 206.0
[M+CH3COO]- 553.24429 248.7
[M+Na-2H]- 515.20511 195.8
[M]+ 494.22989 203.5
[M]- 494.23099 203.5
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.