CID 24883452

Tuberculosinol

Structural Information

Molecular Formula
C20H34O
SMILES
C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/CO)/C)CCCC2(C)C
InChI
InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1
InChIKey
VHFDWNJLUATPID-AHKHSGQUSA-N
Compound name
(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

4
Patents

290.26096 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 174.0
[M+Na]+ 313.25018 178.5
[M-H]- 289.25368 175.8
[M+NH4]+ 308.29478 194.5
[M+K]+ 329.22412 174.1
[M+H-H2O]+ 273.25822 169.0
[M+HCOO]- 335.25916 186.8
[M+CH3COO]- 349.27481 204.8
[M+Na-2H]- 311.23563 174.2
[M]+ 290.26041 170.8
[M]- 290.26151 170.8
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