CID 29922

Dtxsid00942057

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
2
Annotation Hits

0
References

1
Patents

576.32983 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.337106 227.0
[M+Na]+ 599.319048 230.5
[M-H]- 575.322554 235.4
[M+NH4]+ 594.363653 241.3
[M+K]+ 615.292988 229.8
[M+H-H2O]+ 559.327090 224.0
[M+HCOO]- 621.328031 221.6
[M+CH3COO]- 635.343681 231.5
[M+Na-2H]- 597.304496 222.9
[M]+ 576.32928142 224.8
[M]- 576.33037858 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