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 194.0
[M+Na]+ 417.22475 200.1
[M-H]- 393.22825 195.1
[M+NH4]+ 412.26935 216.1
[M+K]+ 433.19869 195.2
[M+H-H2O]+ 377.23279 192.9
[M+HCOO]- 439.23373 198.4
[M+CH3COO]- 453.24938 216.7
[M+Na-2H]- 415.21020 192.4
[M]+ 394.23498 189.2
[M]- 394.23608 189.2
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.