CID 153009

Mollicellin h

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)C=O)O
InChI
InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3
InChIKey
FMQCQXQSBWELFR-UHFFFAOYSA-N
Compound name
2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

368.12598 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 182.9
[M+Na]+ 391.11520 191.8
[M-H]- 367.11870 189.6
[M+NH4]+ 386.15980 194.0
[M+K]+ 407.08914 194.8
[M+H-H2O]+ 351.12324 178.1
[M+HCOO]- 413.12418 197.0
[M+CH3COO]- 427.13983 219.2
[M+Na-2H]- 389.10065 184.3
[M]+ 368.12543 186.6
[M]- 368.12653 186.6
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.