CID 44257532

Tuberostan

Structural Information

Molecular Formula
C21H16O5
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)OC)C
InChI
InChI=1S/C21H16O5/c1-21(2)7-6-11-8-14-17(10-15(11)26-21)24-19-13-5-4-12(23-3)9-16(13)25-20(22)18(14)19/h4-10H,1-3H3
InChIKey
KIFXUUIGSBVTCM-UHFFFAOYSA-N
Compound name
17-methoxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

348.09976 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 178.0
[M+Na]+ 371.08898 193.1
[M-H]- 347.09248 189.5
[M+NH4]+ 366.13358 195.8
[M+K]+ 387.06292 191.7
[M+H-H2O]+ 331.09702 170.5
[M+HCOO]- 393.09796 197.4
[M+CH3COO]- 407.11361 192.2
[M+Na-2H]- 369.07443 187.7
[M]+ 348.09921 189.8
[M]- 348.10031 189.8
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