CID 206791

Cyclohexanonhelveticosid [german]

Structural Information

Molecular Formula
C35H50O9
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC8(O2)CCCCC8
InChI
InChI=1S/C35H50O9/c1-21-30-27(43-34(44-30)10-4-3-5-11-34)17-29(41-21)42-23-6-13-32(20-36)25-7-12-31(2)24(22-16-28(37)40-19-22)9-15-35(31,39)26(25)8-14-33(32,38)18-23/h16,20-21,23-27,29-30,38-39H,3-15,17-19H2,1-2H3
InChIKey
ZUVIBPJLHNVGBJ-UHFFFAOYSA-N
Compound name
5,14-dihydroxy-13-methyl-3-(4-methylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl)oxy-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.34546 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35274 238.0
[M+Na]+ 637.33468 240.5
[M+NH4]+ 632.37928 249.7
[M+K]+ 653.30862 234.0
[M-H]- 613.33818 245.3
[M+Na-2H]- 635.32013 235.9
[M]+ 614.34491 240.7
[M]- 614.34601 240.7
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.