CID 467803

Teretifolione b-1,4-naphthaquinone dimer

Structural Information

Molecular Formula
C31H26O6
SMILES
CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C3O)CC4=CC(=O)C5=CC=CC=C5C4=O)C)C
InChI
InChI=1S/C31H26O6/c1-17(2)7-6-13-31(3)14-12-21-25(37-31)11-10-22-26(21)30(36)29(35)23(28(22)34)15-18-16-24(32)19-8-4-5-9-20(19)27(18)33/h4-5,7-12,14,16,34H,6,13,15H2,1-3H3/t31-/m1/s1
InChIKey
AVVQTQOJRSISFN-WJOKGBTCSA-N
Compound name
(3R)-8-[(1,4-dioxonaphthalen-2-yl)methyl]-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.17294 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18022 220.3
[M+Na]+ 517.16216 228.5
[M-H]- 493.16566 228.4
[M+NH4]+ 512.20676 230.0
[M+K]+ 533.13610 223.5
[M+H-H2O]+ 477.17020 209.3
[M+HCOO]- 539.17114 230.9
[M+CH3COO]- 553.18679 245.8
[M+Na-2H]- 515.14761 219.7
[M]+ 494.17239 223.4
[M]- 494.17349 223.4
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.