CID 474301

Asterriquinone ct3

Structural Information

Molecular Formula
C32H30N2O4
SMILES
CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=CC(=C5)CC=C(C)C)O)C
InChI
InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-21-23(15-33-25(21)13-19)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-14-20(8-6-18(3)4)10-12-22(24)26/h5-6,9-16,33-35,38H,7-8H2,1-4H3
InChIKey
DMPXDLRQZYXVHL-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-bis[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

138
Patents

506.22055 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.22783 228.6
[M+Na]+ 529.20977 237.0
[M-H]- 505.21327 234.5
[M+NH4]+ 524.25437 235.8
[M+K]+ 545.18371 227.2
[M+H-H2O]+ 489.21781 220.5
[M+HCOO]- 551.21875 240.7
[M+CH3COO]- 565.23440 235.0
[M+Na-2H]- 527.19522 220.7
[M]+ 506.22000 230.6
[M]- 506.22110 230.6
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.