CID 50200

Mollicellin c

Structural Information

Molecular Formula
C22H20O8
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O
InChI
InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3
InChIKey
RPSLZGPKLQLZGH-UHFFFAOYSA-N
Compound name
4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1158 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12308 190.3
[M+Na]+ 435.10502 198.9
[M-H]- 411.10852 197.1
[M+NH4]+ 430.14962 199.5
[M+K]+ 451.07896 203.9
[M+H-H2O]+ 395.11306 185.2
[M+HCOO]- 457.11400 203.5
[M+CH3COO]- 471.12965 228.3
[M+Na-2H]- 433.09047 190.1
[M]+ 412.11525 196.2
[M]- 412.11635 196.2
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

No patent data available for this compound.