CID 168155

Asebotoxin i

Structural Information

Molecular Formula
C23H38O7
SMILES
CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI
InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1
InChIKey
UVIOAKNWFGGRCJ-SZLBESSXSA-N
Compound name
[(1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

426.26175 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.26903 200.5
[M+Na]+ 449.25097 206.5
[M-H]- 425.25447 200.3
[M+NH4]+ 444.29557 222.5
[M+K]+ 465.22491 202.0
[M+H-H2O]+ 409.25901 199.8
[M+HCOO]- 471.25995 203.1
[M+CH3COO]- 485.27560 220.3
[M+Na-2H]- 447.23642 200.2
[M]+ 426.26120 197.4
[M]- 426.26230 197.4
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

No patent data available for this compound.