CID 38419

Aethyloctylketonhelveticosid

Structural Information

Molecular Formula
C40H62O9
SMILES
CCCCCCCCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)CC
InChI
InChI=1S/C40H62O9/c1-5-7-8-9-10-11-16-39(6-2)48-32-22-34(46-26(3)35(32)49-39)47-28-12-18-37(25-41)30-13-17-36(4)29(27-21-33(42)45-24-27)15-20-40(36,44)31(30)14-19-38(37,43)23-28/h21,25-26,28-32,34-35,43-44H,5-20,22-24H2,1-4H3/t26?,28-,29+,30?,31?,32?,34-,35+,36+,37-,38-,39?,40-/m0/s1
InChIKey
ITLPNNVWSWFOJO-PXMDNIFDSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2-ethyl-4-methyl-2-octyl-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

686.4394 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.44668 254.3
[M+Na]+ 709.42862 254.6
[M-H]- 685.43212 261.8
[M+NH4]+ 704.47322 264.4
[M+K]+ 725.40256 253.1
[M+H-H2O]+ 669.43666 249.9
[M+HCOO]- 731.43760 247.6
[M+CH3COO]- 745.45325 255.9
[M+Na-2H]- 707.41407 246.9
[M]+ 686.43885 254.4
[M]- 686.43995 254.4
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.