CID 484400

10064-26-3

Structural Information

Molecular Formula
C21H32O
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OC
InChI
InChI=1S/C21H32O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h12-14,19H,7-11H2,1-6H3/t19-,21+/m0/s1
InChIKey
MFLORYHKYXIQMH-PZJWPPBQSA-N
Compound name
(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

300.24533 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.25261 174.8
[M+Na]+ 323.23455 181.1
[M-H]- 299.23805 179.3
[M+NH4]+ 318.27915 196.5
[M+K]+ 339.20849 177.1
[M+H-H2O]+ 283.24259 168.1
[M+HCOO]- 345.24353 188.1
[M+CH3COO]- 359.25918 210.5
[M+Na-2H]- 321.22000 176.8
[M]+ 300.24478 173.4
[M]- 300.24588 173.4
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

patents stripe