CID 78302483

[3-[7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[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
C44H70O16
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)OC7C(C(C(C(O7)C)O)O)O)C)OC(=O)C
InChI
InChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3
InChIKey
CMTXBVHDOWHMEA-UHFFFAOYSA-N
Compound name
[3-[7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[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

854.4664 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.47368 280.1
[M+Na]+ 877.45562 277.6
[M+NH4]+ 872.50022 278.7
[M+K]+ 893.42956 284.9
[M-H]- 853.45912 272.5
[M+Na-2H]- 875.44107 293.5
[M]+ 854.46585 277.3
[M]- 854.46695 277.3
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