CID 152841

Mollicellin f

Structural Information

Molecular Formula
C21H17ClO8
SMILES
CC1=C2C(=O)CC(OC2=C(C3=C1OC4=C(C(=C(C(=C4C(=O)O3)C)Cl)O)C=O)O)(C)C
InChI
InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3
InChIKey
BUWVABSQGVRXOI-UHFFFAOYSA-N
Compound name
9-chloro-8,13-dihydroxy-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

1
References

0
Patents

432.0612 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.06848 194.2
[M+Na]+ 455.05042 207.1
[M-H]- 431.05392 202.8
[M+NH4]+ 450.09502 205.6
[M+K]+ 471.02436 210.7
[M+H-H2O]+ 415.05846 189.5
[M+HCOO]- 477.05940 201.1
[M+CH3COO]- 491.07505 230.3
[M+Na-2H]- 453.03587 197.7
[M]+ 432.06065 201.7
[M]- 432.06175 201.7
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.