CID 7040274

Dehydromillettone

Structural Information

Molecular Formula
C22H16O6
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C
InChI
InChI=1S/C22H16O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8H,9-10H2,1-2H3
InChIKey
JOEPOINDECTPQI-UHFFFAOYSA-N
Compound name
7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-1(14),3(12),4(9),5,10,15,17(21),22-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0947 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10198 182.5
[M+Na]+ 399.08392 194.5
[M-H]- 375.08742 194.3
[M+NH4]+ 394.12852 196.4
[M+K]+ 415.05786 195.4
[M+H-H2O]+ 359.09196 174.6
[M+HCOO]- 421.09290 193.3
[M+CH3COO]- 435.10855 194.4
[M+Na-2H]- 397.06937 190.4
[M]+ 376.09415 189.9
[M]- 376.09525 189.9
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.