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
2
Annotation Hits

1
References

1
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 284.6
[M+Na]+ 849.42428 286.0
[M-H]- 825.42778 279.9
[M+NH4]+ 844.46888 284.2
[M+K]+ 865.39822 275.8
[M+H-H2O]+ 809.43232 275.0
[M+HCOO]- 871.43326 285.3
[M+CH3COO]- 885.44891 288.2
[M+Na-2H]- 847.40973 307.1
[M]+ 826.43451 287.4
[M]- 826.43561 287.4
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.