CID 169734

Grayanotoxin xii

Structural Information

Molecular Formula
C20H32O6
SMILES
CC1(C(CC2C1(C(CC3CC(C4CC(C3(C4O)C2=C)O)(C)O)O)O)O)C
InChI
InChI=1S/C20H32O6/c1-9-11-6-13(21)17(2,3)20(11,26)15(23)5-10-8-18(4,25)12-7-14(22)19(9,10)16(12)24/h10-16,21-26H,1,5-8H2,2-4H3
InChIKey
BQVUIUJDCWAIIR-UHFFFAOYSA-N
Compound name
6,6,12-trimethyl-2-methylidenetetracyclo[11.2.1.01,10.03,7]hexadecane-5,7,8,12,15,16-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.227156 188.8
[M+Na]+ 391.209098 195.7
[M-H]- 367.212604 188.1
[M+NH4]+ 386.253703 211.0
[M+K]+ 407.183038 190.1
[M+H-H2O]+ 351.217140 188.3
[M+HCOO]- 413.218081 191.7
[M+CH3COO]- 427.233731 209.4
[M+Na-2H]- 389.194546 188.0
[M]+ 368.21933142 182.1
[M]- 368.22042858 182.1
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.