CID 218325

Aethylhexylketonhelveticosid [german]

Structural Information

Molecular Formula
C38H58O9
SMILES
CCCCCCC1(OC2CC(OC(C2O1)C)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)CC
InChI
InChI=1S/C38H58O9/c1-5-7-8-9-14-37(6-2)46-30-20-32(44-24(3)33(30)47-37)45-26-10-16-35(23-39)28-11-15-34(4)27(25-19-31(40)43-22-25)13-18-38(34,42)29(28)12-17-36(35,41)21-26/h19,23-24,26-30,32-33,41-42H,5-18,20-22H2,1-4H3
InChIKey
WWMXNLQXJRAOLA-UHFFFAOYSA-N
Compound name
3-[(2-ethyl-2-hexyl-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-5,14-dihydroxy-13-methyl-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

658.4081 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.41538 247.1
[M+Na]+ 681.39732 248.4
[M-H]- 657.40082 255.2
[M+NH4]+ 676.44192 258.5
[M+K]+ 697.37126 247.1
[M+H-H2O]+ 641.40536 243.0
[M+HCOO]- 703.40630 241.2
[M+CH3COO]- 717.42195 249.6
[M+Na-2H]- 679.38277 240.6
[M]+ 658.40755 246.8
[M]- 658.40865 246.8
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.