CID 3037256

6-o-acetylgrayanotoxin ii

Structural Information

Molecular Formula
C22H34O6
SMILES
CC(=O)O[C@@H]1CC23C[C@@](C([C@@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O
InChI
InChI=1S/C22H34O6/c1-11-13-6-7-14-18(25)21(13,10-20(14,5)26)9-17(28-12(2)23)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14?,15-,16-,17+,18-,20+,21?,22-/m0/s1
InChIKey
PDRANESJGMJDLG-DSALRGQMSA-N
Compound name
[(3R,4R,6S,8S,10S,14R,16S)-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24281 178.2
[M+Na]+ 417.22475 180.4
[M+NH4]+ 412.26935 187.8
[M+K]+ 433.19869 176.4
[M-H]- 393.22825 175.2
[M+Na-2H]- 415.21020 178.1
[M]+ 394.23498 177.7
[M]- 394.23608 177.7
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.