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

0
Patents

386.23044 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.23772 191.9
[M+Na]+ 409.21966 199.1
[M-H]- 385.22316 190.1
[M+NH4]+ 404.26426 214.4
[M+K]+ 425.19360 193.9
[M+H-H2O]+ 369.22770 191.9
[M+HCOO]- 431.22864 193.3
[M+CH3COO]- 445.24429 210.7
[M+Na-2H]- 407.20511 192.8
[M]+ 386.22989 186.7
[M]- 386.23099 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

No patent data available for this compound.