CID 49998

1-phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester

Structural Information

Molecular Formula
C21H34O2
SMILES
CC(C)C1CCC2C(=CCC3C2(CCCC3(C)C(=O)OC)C)C1
InChI
InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,14-15,17-18H,6-7,9-13H2,1-5H3
InChIKey
YUBSLXLMZVQYAG-UHFFFAOYSA-N
Compound name
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

29
Patents

318.2559 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.263176 180.5
[M+Na]+ 341.245118 183.8
[M-H]- 317.248624 183.6
[M+NH4]+ 336.289723 200.8
[M+K]+ 357.219058 180.6
[M+H-H2O]+ 301.253160 174.0
[M+HCOO]- 363.254101 190.1
[M+CH3COO]- 377.269751 211.7
[M+Na-2H]- 339.230566 180.1
[M]+ 318.25535142 175.8
[M]- 318.25644858 175.8
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

patents stripe