CID 23786378

Esculentoside s

Structural Information

Molecular Formula
C42H66O16
SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C42H66O16/c1-37(35(52)54-6)11-13-42(36(53)58-34-31(51)29(49)28(48)24(17-43)56-34)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(57-33-30(50)27(47)23(46)18-55-33)39(3,19-44)25(38)9-10-41(26,40)5/h7,21-34,43-51H,8-19H2,1-6H3/t21-,22-,23+,24+,25?,26?,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
XPZGXZBKRPZWMJ-NSUQAVABSA-N
Compound name
2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.43506 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.44234 277.2
[M+Na]+ 849.42428 273.6
[M+NH4]+ 844.46888 275.5
[M+K]+ 865.39822 281.0
[M-H]- 825.42778 269.6
[M+Na-2H]- 847.40973 293.2
[M]+ 826.43451 274.1
[M]- 826.43561 274.1
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

No patent data available for this compound.