CID 107935

Deguelin

Structural Information

Molecular Formula
C23H22O6
SMILES
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C
InChI
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
InChIKey
ORDAZKGHSNRHTD-UXHICEINSA-N
Compound name
(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

240
References

2357
Patents

394.14163 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14891 191.7
[M+Na]+ 417.13085 201.2
[M-H]- 393.13435 200.6
[M+NH4]+ 412.17545 205.0
[M+K]+ 433.10479 201.3
[M+H-H2O]+ 377.13889 181.5
[M+HCOO]- 439.13983 202.2
[M+CH3COO]- 453.15548 202.0
[M+Na-2H]- 415.11630 198.2
[M]+ 394.14108 197.7
[M]- 394.14218 197.7
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.