CID 4315287

Rocogenin

Structural Information

Molecular Formula
C27H44O4
SMILES
CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3
InChIKey
BQNMOLSYHYSCMS-UHFFFAOYSA-N
Compound name
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

432.32397 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 209.1
[M+Na]+ 455.31319 215.0
[M+NH4]+ 450.35779 222.1
[M+K]+ 471.28713 207.2
[M-H]- 431.31669 214.1
[M+Na-2H]- 453.29864 206.2
[M]+ 432.32342 211.6
[M]- 432.32452 211.6
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

patents stripe