CID 171535

Asebotoxin v, bisdeacyl-

Structural Information

Molecular Formula
C20H34O7
SMILES
CC1(C(CC2C1(C(C(C34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)O)C
InChI
InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3
InChIKey
HRJZZHMMTOORSG-UHFFFAOYSA-N
Compound name
5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,6,9,14,16-heptol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.23044 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.237716 191.9
[M+Na]+ 409.219658 199.1
[M-H]- 385.223164 190.1
[M+NH4]+ 404.264263 214.4
[M+K]+ 425.193598 193.9
[M+H-H2O]+ 369.227700 191.9
[M+HCOO]- 431.228641 193.3
[M+CH3COO]- 445.244291 210.7
[M+Na-2H]- 407.205106 192.8
[M]+ 386.22989142 186.7
[M]- 386.23098858 186.7
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

patents stripe