CID 12309316

Dolabradiene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3=C)C)C)C=C
InChI
InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16-,17-,18+,19-,20-/m1/s1
InChIKey
GHYZJFFJSPZRIU-OUUBHVDSSA-N
Compound name
(2S,4aR,4bS,8aS,10aR)-2-ethenyl-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

272.2504 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 168.1
[M+Na]+ 295.239618 172.9
[M-H]- 271.243124 171.6
[M+NH4]+ 290.284223 192.3
[M+K]+ 311.213558 167.4
[M+H-H2O]+ 255.247660 161.6
[M+HCOO]- 317.248601 178.5
[M+CH3COO]- 331.264251 203.0
[M+Na-2H]- 293.225066 170.3
[M]+ 272.24985142 159.7
[M]- 272.25094858 159.7
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