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

literature stripe

Patent stripe

patents stripe