CID 25202892

(4as)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene

Structural Information

Molecular Formula
C20H32
SMILES
CC(C)C1=CC2=C(CC1)[C@]3(CCCC(C3CC2)(C)C)C
InChI
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18?,20-/m1/s1
InChIKey
KEQXEEMBFONZBL-ROPPNANJSA-N
Compound name
(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

272.2504 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 169.3
[M+Na]+ 295.239618 174.1
[M-H]- 271.243124 173.1
[M+NH4]+ 290.284223 191.8
[M+K]+ 311.213558 169.7
[M+H-H2O]+ 255.247660 162.5
[M+HCOO]- 317.248601 181.2
[M+CH3COO]- 331.264251 204.8
[M+Na-2H]- 293.225066 171.1
[M]+ 272.24985142 164.0
[M]- 272.25094858 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.