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]+ 335.12778 175.8
[M+Na]+ 357.10972 188.0
[M-H]- 333.11322 186.0
[M+NH4]+ 352.15432 193.8
[M+K]+ 373.08366 186.4
[M+H-H2O]+ 317.11776 168.3
[M+HCOO]- 379.11870 192.1
[M+CH3COO]- 393.13435 188.8
[M+Na-2H]- 355.09517 184.1
[M]+ 334.11995 183.5
[M]- 334.12105 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.