CID 131751252

28-norcycloeucalenone

Structural Information

Molecular Formula
C28H44O
SMILES
CCC(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5)C)C
InChI
InChI=1S/C28H44O/c1-6-19(2)7-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h20-21,23-24H,2,6-18H2,1,3-5H3
InChIKey
AYBINZCECLKGHP-UHFFFAOYSA-N
Compound name
12,16-dimethyl-15-(5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.3392 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.346476 202.2
[M+Na]+ 419.328418 205.7
[M-H]- 395.331924 207.2
[M+NH4]+ 414.373023 220.2
[M+K]+ 435.302358 201.1
[M+H-H2O]+ 379.336460 195.8
[M+HCOO]- 441.337401 205.4
[M+CH3COO]- 455.353051 208.2
[M+Na-2H]- 417.313866 198.5
[M]+ 396.33865142 199.0
[M]- 396.33974858 199.0
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

No patent data available for this compound.