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

100
Patents

432.32397 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 208.3
[M+Na]+ 455.313188 211.8
[M-H]- 431.316694 212.9
[M+NH4]+ 450.357793 227.5
[M+K]+ 471.287128 206.4
[M+H-H2O]+ 415.321230 202.2
[M+HCOO]- 477.322171 205.9
[M+CH3COO]- 491.337821 213.7
[M+Na-2H]- 453.298636 202.6
[M]+ 432.32342142 198.9
[M]- 432.32451858 198.9
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