CID 56840970

Sarmentoside e

Structural Information

Molecular Formula
C29H40O11
SMILES
C[C@H]1[C@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@]34[C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5C[C@H]([C@@]3(C2)O)OC4=O)O)C7=CC(=O)OC7)C)O)O)O
InChI
InChI=1S/C29H40O11/c1-13-21(31)22(32)23(33)24(38-13)39-15-3-7-27-17-4-6-26(2)16(14-9-20(30)37-12-14)5-8-28(26,35)18(17)10-19(40-25(27)34)29(27,36)11-15/h9,13,15-19,21-24,31-33,35-36H,3-8,10-12H2,1-2H3/t13-,15-,16+,17-,18+,19+,21+,22+,23+,24?,26+,27+,28-,29+/m0/s1
InChIKey
YEZQJDLHLVLEJL-ZHTZAMPBSA-N
Compound name
(1S,2S,5R,6R,9S,10R,12R,13S,15S)-9,13-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-15-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-18-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2571 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.26438 218.3
[M+Na]+ 587.24632 220.2
[M+NH4]+ 582.29092 227.0
[M+K]+ 603.22026 218.7
[M-H]- 563.24982 221.7
[M+Na-2H]- 585.23177 215.0
[M]+ 564.25655 219.4
[M]- 564.25765 219.4
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.