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]+ 397.34648 202.2
[M+Na]+ 419.32842 205.7
[M-H]- 395.33192 207.2
[M+NH4]+ 414.37302 220.2
[M+K]+ 435.30236 201.1
[M+H-H2O]+ 379.33646 195.8
[M+HCOO]- 441.33740 205.4
[M+CH3COO]- 455.35305 208.2
[M+Na-2H]- 417.31387 198.5
[M]+ 396.33865 199.0
[M]- 396.33975 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.