CID 493173

Justicidin c

Structural Information

Molecular Formula
C22H18O7
SMILES
COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC)C4=CC5=C(C=C4)OCO5)OC
InChI
InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
InChIKey
RHTTTZYNBXNPSZ-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

56
Patents

394.10526 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 188.1
[M+Na]+ 417.09448 198.7
[M-H]- 393.09798 200.8
[M+NH4]+ 412.13908 202.3
[M+K]+ 433.06842 199.0
[M+H-H2O]+ 377.10252 182.9
[M+HCOO]- 439.10346 205.8
[M+CH3COO]- 453.11911 200.6
[M+Na-2H]- 415.07993 190.3
[M]+ 394.10471 198.7
[M]- 394.10581 198.7
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

patents stripe