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

36
Patents

318.2559 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 180.5
[M+Na]+ 341.24512 183.8
[M-H]- 317.24862 183.6
[M+NH4]+ 336.28972 200.8
[M+K]+ 357.21906 180.6
[M+H-H2O]+ 301.25316 174.0
[M+HCOO]- 363.25410 190.1
[M+CH3COO]- 377.26975 211.7
[M+Na-2H]- 339.23057 180.1
[M]+ 318.25535 175.8
[M]- 318.25645 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