CID 85099121

Dtxsid401316212

Structural Information

Molecular Formula
C47H70O20
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI
InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)
InChIKey
UOGGJUUNBPSGHY-UHFFFAOYSA-N
Compound name
7-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

954.44604 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.45332 296.2
[M+Na]+ 977.43526 292.3
[M+NH4]+ 972.47986 294.8
[M+K]+ 993.40920 301.1
[M-H]- 953.43876 289.6
[M+Na-2H]- 975.42071 314.4
[M]+ 954.44549 293.7
[M]- 954.44659 293.7
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