CID 155802525

Miltiradien-20-al

Structural Information

Molecular Formula
C20H30O
SMILES
CC(C)C1=CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O
InChI
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,4)10-5-11-20(17,18)13-21/h6,13-14,18H,5,7-12H2,1-4H3/t18-,20-/m0/s1
InChIKey
DXZVYKQSBOZWKK-ICSRJNTNSA-N
Compound name
(4aR,10aS)-1,1-dimethyl-7-propan-2-yl-2,3,4,5,8,9,10,10a-octahydrophenanthrene-4a-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.22968 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.236956 171.4
[M+Na]+ 309.218898 176.5
[M-H]- 285.222404 175.3
[M+NH4]+ 304.263503 193.2
[M+K]+ 325.192838 172.1
[M+H-H2O]+ 269.226940 164.7
[M+HCOO]- 331.227881 183.7
[M+CH3COO]- 345.243531 206.0
[M+Na-2H]- 307.204346 173.5
[M]+ 286.22913142 167.0
[M]- 286.23022858 167.0
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.