CID 251446

Nsc71836

Structural Information

Molecular Formula
C28H38O3
SMILES
CC(C)C1=CC2=CCC3C(CCCC3(C2CC1)C)(C)COC(=O)COC4=CC=CC=C4
InChI
InChI=1S/C28H38O3/c1-20(2)21-11-13-24-22(17-21)12-14-25-27(3,15-8-16-28(24,25)4)19-31-26(29)18-30-23-9-6-5-7-10-23/h5-7,9-10,12,17,20,24-25H,8,11,13-16,18-19H2,1-4H3
InChIKey
DECCUGIYEUKBPF-UHFFFAOYSA-N
Compound name
(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methyl 2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2821 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28938 209.2
[M+Na]+ 445.27132 211.3
[M-H]- 421.27482 214.7
[M+NH4]+ 440.31592 224.2
[M+K]+ 461.24526 206.8
[M+H-H2O]+ 405.27936 199.0
[M+HCOO]- 467.28030 219.1
[M+CH3COO]- 481.29595 229.7
[M+Na-2H]- 443.25677 208.0
[M]+ 422.28155 206.7
[M]- 422.28265 206.7
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.