CID 56927769

(13r)-edaxadiene

Structural Information

Molecular Formula
C20H34O
SMILES
C[C@H]1CC=C2[C@H]([C@]1(C)CC[C@](C)(C=C)O)CCCC2(C)C
InChI
InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1
InChIKey
TXBORCBWDUAHAC-MFHCWRBVSA-N
Compound name
(3R)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.26096 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 173.2
[M+Na]+ 313.25018 178.3
[M-H]- 289.25368 175.2
[M+NH4]+ 308.29478 193.8
[M+K]+ 329.22412 174.0
[M+H-H2O]+ 273.25822 168.8
[M+HCOO]- 335.25916 185.4
[M+CH3COO]- 349.27481 205.0
[M+Na-2H]- 311.23563 175.7
[M]+ 290.26041 170.4
[M]- 290.26151 170.4
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

No patent data available for this compound.