CID 23276528

3-o-methylanhydrotuberosin

Structural Information

Molecular Formula
C21H18O4
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4=C3COC5=C4C=CC(=C5)OC)C
InChI
InChI=1S/C21H18O4/c1-21(2)7-6-12-8-15-16-11-23-18-9-13(22-3)4-5-14(18)20(16)24-19(15)10-17(12)25-21/h4-10H,11H2,1-3H3
InChIKey
SZUPCOMPPYQJSI-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-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.127776 175.8
[M+Na]+ 357.109718 188.0
[M-H]- 333.113224 186.0
[M+NH4]+ 352.154323 193.8
[M+K]+ 373.083658 186.4
[M+H-H2O]+ 317.117760 168.3
[M+HCOO]- 379.118701 192.1
[M+CH3COO]- 393.134351 188.8
[M+Na-2H]- 355.095166 184.1
[M]+ 334.11995142 183.5
[M]- 334.12104858 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.