CID 5316959

Dolineone

Structural Information

Molecular Formula
C19H12O6
SMILES
C1C2C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6
InChI
InChI=1S/C19H12O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)19/h1-6,17-18H,7-8H2
InChIKey
RAJDDCCSNZAPCH-UHFFFAOYSA-N
Compound name
5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

336.0634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07068 165.6
[M+Na]+ 359.05262 176.8
[M-H]- 335.05612 177.5
[M+NH4]+ 354.09722 180.9
[M+K]+ 375.02656 177.9
[M+H-H2O]+ 319.06066 161.8
[M+HCOO]- 381.06160 178.7
[M+CH3COO]- 395.07725 178.6
[M+Na-2H]- 357.03807 172.2
[M]+ 336.06285 172.5
[M]- 336.06395 172.5
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