CID 484450

6-alpha,18-epoxytotara-8,11,13-trien-13-ol

Structural Information

Molecular Formula
C20H28O2
SMILES
CC(C)C1=C(C=CC2=C1C[C@H]3C4[C@@]2(CCC[C@]4(CO3)C)C)O
InChI
InChI=1S/C20H28O2/c1-12(2)17-13-10-16-18-19(3,11-22-16)8-5-9-20(18,4)14(13)6-7-15(17)21/h6-7,12,16,18,21H,5,8-11H2,1-4H3/t16-,18?,19-,20+/m0/s1
InChIKey
RLJYJBWCNWJCIK-OHSMVPPVSA-N
Compound name
(1S,9S,12R)-1,12-dimethyl-6-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.20892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 173.7
[M+Na]+ 323.19814 180.4
[M-H]- 299.20164 177.7
[M+NH4]+ 318.24274 196.3
[M+K]+ 339.17208 176.3
[M+H-H2O]+ 283.20618 167.8
[M+HCOO]- 345.20712 184.1
[M+CH3COO]- 359.22277 183.9
[M+Na-2H]- 321.18359 176.0
[M]+ 300.20837 172.1
[M]- 300.20947 172.1
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.