CID 218326

Cyclododekanonhelveticosid [german]

Structural Information

Molecular Formula
C41H62O9
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC8(O2)CCCCCCCCCCC8
InChI
InChI=1S/C41H62O9/c1-27-36-33(49-40(50-36)16-10-8-6-4-3-5-7-9-11-17-40)23-35(47-27)48-29-12-19-38(26-42)31-13-18-37(2)30(28-22-34(43)46-25-28)15-21-41(37,45)32(31)14-20-39(38,44)24-29/h22,26-27,29-33,35-36,44-45H,3-21,23-25H2,1-2H3
InChIKey
BVWCJODMRZJTSI-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'-cyclododecane]-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

698.4394 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.44668 252.0
[M+Na]+ 721.42862 249.6
[M-H]- 697.43212 258.4
[M+NH4]+ 716.47322 258.0
[M+K]+ 737.40256 249.8
[M+H-H2O]+ 681.43666 248.5
[M+HCOO]- 743.43760 240.0
[M+CH3COO]- 757.45325 251.0
[M+Na-2H]- 719.41407 240.1
[M]+ 698.43885 238.7
[M]- 698.43995 238.7
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.