CID 108179

Lophotoxin

Structural Information

Molecular Formula
C22H24O8
SMILES
CC(=C)[C@H]1C[C@@H]([C@]23[C@H](O2)[C@@H](C[C@@]4([C@@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O)OC(=O)C
InChI
InChI=1S/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H,1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1
InChIKey
KGRIGHVGXOOCOY-ALYDTWDZSA-N
Compound name
[(1R,2S,4S,10R,12R,14R,15R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

57
Patents

416.14713 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15441 164.9
[M+Na]+ 439.13635 176.1
[M+NH4]+ 434.18095 173.3
[M+K]+ 455.11029 177.0
[M-H]- 415.13985 181.5
[M+Na-2H]- 437.12180 169.8
[M]+ 416.14658 173.3
[M]- 416.14768 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe