CID 128258

Esculentoside e

Structural Information

Molecular Formula
C35H54O11
SMILES
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[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(=O)O
InChI
InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19-,20+,21-,22?,23-,24+,25-,26+,27+,30-,31+,32+,33-,34-,35+/m1/s1
InChIKey
UERRXLUEVHKNBY-JDNGKTEJSA-N
Compound name
(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-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-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

650.36664 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.37392 252.2
[M+Na]+ 673.35586 255.1
[M-H]- 649.35936 247.7
[M+NH4]+ 668.40046 252.3
[M+K]+ 689.32980 244.0
[M+H-H2O]+ 633.36390 240.0
[M+HCOO]- 695.36484 254.1
[M+CH3COO]- 709.38049 257.8
[M+Na-2H]- 671.34131 273.4
[M]+ 650.36609 257.0
[M]- 650.36719 257.0
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

No patent data available for this compound.