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 255.7
[M+Na]+ 721.42862 256.3
[M+NH4]+ 716.47322 265.6
[M+K]+ 737.40256 249.5
[M-H]- 697.43212 263.1
[M+Na-2H]- 719.41407 252.9
[M]+ 698.43885 257.8
[M]- 698.43995 257.8
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.