CID 44257409

Neobanone

Structural Information

Molecular Formula
C21H18O7
SMILES
COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC)OC
InChI
InChI=1S/C21H18O7/c1-23-17-7-13-16(9-18(17)24-2)27-10-19-21(13,25-3)20(22)12-6-11-4-5-26-14(11)8-15(12)28-19/h4-9,19H,10H2,1-3H3
InChIKey
DGLSPEHHYIIOPE-UHFFFAOYSA-N
Compound name
13,16,17-trimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.10526 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11254 183.3
[M+Na]+ 405.09448 194.6
[M-H]- 381.09798 193.3
[M+NH4]+ 400.13908 199.0
[M+K]+ 421.06842 195.1
[M+H-H2O]+ 365.10252 175.7
[M+HCOO]- 427.10346 198.5
[M+CH3COO]- 441.11911 195.5
[M+Na-2H]- 403.07993 191.0
[M]+ 382.10471 193.7
[M]- 382.10581 193.7
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.