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 184.2
[M+Na]+ 405.09448 195.1
[M-H]- 381.09798 193.7
[M+NH4]+ 400.13908 196.8
[M+K]+ 421.06842 198.9
[M+H-H2O]+ 365.10252 178.8
[M+HCOO]- 427.10346 196.6
[M+CH3COO]- 441.11911 223.7
[M+Na-2H]- 403.07993 189.2
[M]+ 382.10471 189.0
[M]- 382.10581 189.0
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