CID 152838

Mollicellin a

Structural Information

Molecular Formula
C21H18O7
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=O)CC(OC4=C3)(C)C)C)C=O)O
InChI
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)26-15-6-14-17(10(2)18(15)27-19)13(24)7-21(3,4)28-14/h5-6,8,23H,7H2,1-4H3
InChIKey
UGFXPOLXTFFCRX-UHFFFAOYSA-N
Compound name
8-hydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.10526 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11254 190.7
[M+Na]+ 405.09448 203.2
[M+NH4]+ 400.13908 197.4
[M+K]+ 421.06842 197.6
[M-H]- 381.09798 195.6
[M+Na-2H]- 403.07993 191.4
[M]+ 382.10471 194.2
[M]- 382.10581 194.2
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

patents stripe