CID 131751561

Cyclostenol

Structural Information

Molecular Formula
C28H48O2
SMILES
CC(C)CCCC(C)C1CCC2(C1(CCC34C2CC(C5C3(C4)CCC(C5)O)O)C)C
InChI
InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)21-10-11-26(5)24-16-23(30)22-15-20(29)9-12-27(22)17-28(24,27)14-13-25(21,26)4/h18-24,29-30H,6-17H2,1-5H3
InChIKey
YYVUMXYSCXRWIL-UHFFFAOYSA-N
Compound name
12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.36542 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.372696 204.5
[M+Na]+ 439.354638 207.7
[M-H]- 415.358144 207.2
[M+NH4]+ 434.399243 221.0
[M+K]+ 455.328578 203.3
[M+H-H2O]+ 399.362680 199.9
[M+HCOO]- 461.363621 204.6
[M+CH3COO]- 475.379271 209.7
[M+Na-2H]- 437.340086 200.6
[M]+ 416.36487142 201.7
[M]- 416.36596858 201.7
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.