CID 586952

Refchem:538008

Structural Information

Molecular Formula
C28H46O4
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CCC(C6)O)C)O)C)C)C)OC1
InChI
InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3
InChIKey
KEOLCBLQBIWDBI-UHFFFAOYSA-N
Compound name
5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 211.3
[M+Na]+ 469.328818 215.7
[M-H]- 445.332324 215.9
[M+NH4]+ 464.373423 231.8
[M+K]+ 485.302758 210.1
[M+H-H2O]+ 429.336860 204.8
[M+HCOO]- 491.337801 208.5
[M+CH3COO]- 505.353451 216.7
[M+Na-2H]- 467.314266 206.4
[M]+ 446.33905142 202.8
[M]- 446.34014858 202.8
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.