CID 484397

Totara-8,11,13-triene

Structural Information

Molecular Formula
C20H30
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC=C1)(CCCC3(C)C)C
InChI
InChI=1S/C20H30/c1-14(2)15-8-6-9-17-16(15)10-11-18-19(3,4)12-7-13-20(17,18)5/h6,8-9,14,18H,7,10-13H2,1-5H3/t18-,20+/m0/s1
InChIKey
CTYYUIAESVGFBN-AZUAARDMSA-N
Compound name
(4aS,10aS)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

270.23474 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.24202 167.8
[M+Na]+ 293.22396 173.7
[M-H]- 269.22746 172.1
[M+NH4]+ 288.26856 190.5
[M+K]+ 309.19790 169.1
[M+H-H2O]+ 253.23200 161.0
[M+HCOO]- 315.23294 181.3
[M+CH3COO]- 329.24859 178.3
[M+Na-2H]- 291.20941 170.7
[M]+ 270.23419 164.1
[M]- 270.23529 164.1
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

patents stripe