CID 78302484

[3-[4b,8,8,10a-tetramethyl-2'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate

Structural Information

Molecular Formula
C38H60O12
SMILES
CC1CC(OC1=O)CC(C(C)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC(=O)C
InChI
InChI=1S/C38H60O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h19-20,22-28,30-32,34,39,42-44H,8-18H2,1-7H3
InChIKey
ZWAMUWXPVAELPG-UHFFFAOYSA-N
Compound name
[3-[4b,8,8,10a-tetramethyl-2'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

708.40845 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.41573 258.3
[M+Na]+ 731.39767 259.6
[M-H]- 707.40117 257.5
[M+NH4]+ 726.44227 259.4
[M+K]+ 747.37161 258.5
[M+H-H2O]+ 691.40571 248.7
[M+HCOO]- 753.40665 260.8
[M+CH3COO]- 767.42230 279.0
[M+Na-2H]- 729.38312 277.5
[M]+ 708.40790 263.5
[M]- 708.40900 263.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe