CID 163044367

(3r,3as,6as,10as,10br)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1h-benzo[e]azulene

Structural Information

Molecular Formula
C20H32
SMILES
CC1=C[C@H]2[C@H](CC1)C(=CC[C@@]3([C@@H]2CC[C@@H]3C(C)C)C)C
InChI
InChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h10,12-13,16-19H,6-9,11H2,1-5H3/t16-,17+,18-,19-,20+/m1/s1
InChIKey
MZJCHNJBJJJNOV-IVDHNXQLSA-N
Compound name
(3R,3aS,6aS,10aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.2504 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.25768 167.2
[M+Na]+ 295.23962 171.8
[M-H]- 271.24312 172.9
[M+NH4]+ 290.28422 188.7
[M+K]+ 311.21356 169.5
[M+H-H2O]+ 255.24766 163.0
[M+HCOO]- 317.24860 181.3
[M+CH3COO]- 331.26425 177.5
[M+Na-2H]- 293.22507 166.0
[M]+ 272.24985 161.4
[M]- 272.25095 161.4
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.