CID 354138

Nsc604866

Structural Information

Molecular Formula
C18H12O6
SMILES
CC1=C2C(=C(C3=C1OCO3)C)C(=O)C4=CC5=C(C=C4C2=O)OCO5
InChI
InChI=1S/C18H12O6/c1-7-13-14(8(2)18-17(7)23-6-24-18)16(20)10-4-12-11(21-5-22-12)3-9(10)15(13)19/h3-4H,5-6H2,1-2H3
InChIKey
CMSHBECODOHEEG-UHFFFAOYSA-N
Compound name
4,10-dimethyl-6,8,16,18-tetraoxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0634 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 168.6
[M+Na]+ 347.05262 180.8
[M-H]- 323.05612 179.7
[M+NH4]+ 342.09722 185.6
[M+K]+ 363.02656 181.0
[M+H-H2O]+ 307.06066 165.5
[M+HCOO]- 369.06160 183.6
[M+CH3COO]- 383.07725 182.2
[M+Na-2H]- 345.03807 172.7
[M]+ 324.06285 176.3
[M]- 324.06395 176.3
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

No patent data available for this compound.