CID 5276618

Zeylanone

Structural Information

Molecular Formula
C22H14O6
SMILES
CC12C(CC3=C1C(=O)C4=C(C3=O)C=CC=C4O)C(=O)C5=C(C2=O)C=CC=C5O
InChI
InChI=1S/C22H14O6/c1-22-12(19(26)16-10(21(22)28)5-3-7-14(16)24)8-11-17(22)20(27)15-9(18(11)25)4-2-6-13(15)23/h2-7,12,23-24H,8H2,1H3
InChIKey
XVMQJJJRMHQCGD-UHFFFAOYSA-N
Compound name
8,19-dihydroxy-2-methylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4(9),5,7,15(20),16,18-heptaene-3,10,14,21-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

374.07904 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08632 182.3
[M+Na]+ 397.06826 194.0
[M-H]- 373.07176 188.0
[M+NH4]+ 392.11286 201.2
[M+K]+ 413.04220 187.7
[M+H-H2O]+ 357.07630 176.0
[M+HCOO]- 419.07724 195.6
[M+CH3COO]- 433.09289 193.1
[M+Na-2H]- 395.05371 184.9
[M]+ 374.07849 184.2
[M]- 374.07959 184.2
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