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 221.2
[M+Na]+ 587.24632 224.3
[M-H]- 563.24982 227.9
[M+NH4]+ 582.29092 234.0
[M+K]+ 603.22026 223.7
[M+H-H2O]+ 547.25436 219.9
[M+HCOO]- 609.25530 215.6
[M+CH3COO]- 623.27095 225.6
[M+Na-2H]- 585.23177 248.5
[M]+ 564.25655 236.0
[M]- 564.25765 236.0
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.