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

1
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

patents stripe