CID 9965325

Elisabethatriene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@H]1CC[C@@H](C2=CC(=C)CC[C@H]12)[C@@H](C)CCC=C(C)C
InChI
InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1
InChIKey
DTMNMDQQDKQKIE-INDMIFKZSA-N
Compound name
(1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

35
Patents

272.2504 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.25768 170.7
[M+Na]+ 295.23962 173.6
[M-H]- 271.24312 173.2
[M+NH4]+ 290.28422 188.3
[M+K]+ 311.21356 168.8
[M+H-H2O]+ 255.24766 164.3
[M+HCOO]- 317.24860 183.9
[M+CH3COO]- 331.26425 206.2
[M+Na-2H]- 293.22507 167.7
[M]+ 272.24985 165.7
[M]- 272.25095 165.7
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