CID 6438150

Asteltoxin

Structural Information

Molecular Formula
C23H30O7
SMILES
CC[C@@H]1[C@]([C@]2([C@H]([C@H](O[C@H]2O1)/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)(C)O
InChI
InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+/t16-,18-,20+,21+,22+,23+/m1/s1
InChIKey
GPXPJKFETRLRAS-AHUKKWBBSA-N
Compound name
6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

39
Patents

418.19916 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20644 195.7
[M+Na]+ 441.18838 204.4
[M+NH4]+ 436.23298 202.0
[M+K]+ 457.16232 200.6
[M-H]- 417.19188 198.9
[M+Na-2H]- 439.17383 195.9
[M]+ 418.19861 197.8
[M]- 418.19971 197.8
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