CID 44257633

Enantiomultijugin

Structural Information

Molecular Formula
C24H22O7
SMILES
CC(=O)OC1[C@H]2[C@H](OC3=CC(=C4C(=O)C=C(OC4=C23)C5=CC=CC=C5)OC)OC1(C)C
InChI
InChI=1S/C24H22O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-11,20,22-23H,1-4H3/t20-,22?,23+/m0/s1
InChIKey
XMJHOTVIJNLONQ-XLSWHLDHSA-N
Compound name
[(12R,16S)-8-methoxy-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,4,7,9-tetraen-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.13657 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14385 196.8
[M+Na]+ 445.12579 207.5
[M-H]- 421.12929 209.5
[M+NH4]+ 440.17039 211.8
[M+K]+ 461.09973 207.6
[M+H-H2O]+ 405.13383 191.7
[M+HCOO]- 467.13477 212.8
[M+CH3COO]- 481.15042 208.7
[M+Na-2H]- 443.11124 198.2
[M]+ 422.13602 207.0
[M]- 422.13712 207.0
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.