CID 114520

13434-00-9

Structural Information

Molecular Formula
C28H46O2
SMILES
CCCCC(CC)COC(=O)C1(CCCC2(C1CC=C3C2CCC(=C3)C(C)C)C)C
InChI
InChI=1S/C28H46O2/c1-7-9-11-21(8-2)19-30-26(29)28(6)17-10-16-27(5)24-14-12-22(20(3)4)18-23(24)13-15-25(27)28/h13,18,20-21,24-25H,7-12,14-17,19H2,1-6H3
InChIKey
NOOLKHUGCQHDQZ-UHFFFAOYSA-N
Compound name
2-ethylhexyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.357076 209.9
[M+Na]+ 437.339018 210.7
[M-H]- 413.342524 211.8
[M+NH4]+ 432.383623 226.1
[M+K]+ 453.312958 206.5
[M+H-H2O]+ 397.347060 202.3
[M+HCOO]- 459.348001 217.4
[M+CH3COO]- 473.363651 232.6
[M+Na-2H]- 435.324466 205.6
[M]+ 414.34925142 208.3
[M]- 414.35034858 208.3
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.