CID 29922

Helveticosol acetonide

Structural Information

Molecular Formula
C32H48O9
SMILES
CC1[C@@H]2C(C[C@@H](O1)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)CO)OC(O2)(C)C
InChI
InChI=1S/C32H48O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-11-31(30,35)15-20/h13,18,20-24,26-27,33,35-36H,5-12,14-17H2,1-4H3/t18?,20-,21+,22?,23?,24?,26-,27+,29+,30-,31-,32-/m0/s1
InChIKey
ODZGQIFPCJZJHC-LRFAISFCSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-3-[[(3aR,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.32983 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33711 227.0
[M+Na]+ 599.31905 230.5
[M-H]- 575.32255 235.4
[M+NH4]+ 594.36365 241.3
[M+K]+ 615.29299 229.8
[M+H-H2O]+ 559.32709 224.0
[M+HCOO]- 621.32803 221.6
[M+CH3COO]- 635.34368 231.5
[M+Na-2H]- 597.30450 222.9
[M]+ 576.32928 224.8
[M]- 576.33038 224.8
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

patents stripe