CID 44257644

Multijuginol

Structural Information

Molecular Formula
C22H20O6
SMILES
CC1([C@@H]([C@@H]2[C@H](O1)OC3=CC(=C4C(=O)C=C(OC4=C23)C5=CC=CC=C5)OC)O)C
InChI
InChI=1S/C22H20O6/c1-22(2)20(24)18-17-15(27-21(18)28-22)10-14(25-3)16-12(23)9-13(26-19(16)17)11-7-5-4-6-8-11/h4-10,18,20-21,24H,1-3H3/t18-,20-,21+/m1/s1
InChIKey
LWPLUSZMJGIFAR-NRSPTQNISA-N
Compound name
(12S,15R,16R)-15-hydroxy-8-methoxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,4,7,9-tetraen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.12598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13326 185.8
[M+Na]+ 403.11520 197.5
[M-H]- 379.11870 197.6
[M+NH4]+ 398.15980 202.3
[M+K]+ 419.08914 196.3
[M+H-H2O]+ 363.12324 181.1
[M+HCOO]- 425.12418 201.9
[M+CH3COO]- 439.13983 198.3
[M+Na-2H]- 401.10065 188.7
[M]+ 380.12543 193.8
[M]- 380.12653 193.8
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.