CID 50201

Mollicellin e

Structural Information

Molecular Formula
C22H19ClO8
SMILES
CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O
InChI
InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3
InChIKey
JTGLZOMMRQOKBM-UHFFFAOYSA-N
Compound name
8-chloro-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

446.07684 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08412 195.7
[M+Na]+ 469.06606 206.5
[M-H]- 445.06956 202.7
[M+NH4]+ 464.11066 205.0
[M+K]+ 485.04000 210.6
[M+H-H2O]+ 429.07410 191.3
[M+HCOO]- 491.07504 205.0
[M+CH3COO]- 505.09069 233.0
[M+Na-2H]- 467.05151 194.8
[M]+ 446.07629 204.3
[M]- 446.07739 204.3
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.