CID 152839

Mollicellin b

Structural Information

Molecular Formula
C21H18O7
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C4C(=C3C)C(=O)CC(O4)(C)C)C=O)O
InChI
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3
InChIKey
OMOOHFQAZTVBPK-UHFFFAOYSA-N
Compound name
10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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

literature stripe

Patent stripe

patents stripe