CID 129903173

Ecdysantheroside a

Structural Information

Molecular Formula
C28H40O8
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]56[C@@H]([C@H](OC5=O)C)C(=O)C[C@@]6([C@@H]4CC=C3C2)O)C)OC)O
InChI
InChI=1S/C28H40O8/c1-14-23-20(29)13-28(32)19-6-5-16-11-17(36-22-12-21(33-4)24(30)15(2)34-22)7-9-26(16,3)18(19)8-10-27(23,28)25(31)35-14/h5,14-15,17-19,21-24,30,32H,6-13H2,1-4H3/t14-,15-,17+,18+,19-,21+,22+,23+,24-,26+,27-,28+/m1/s1
InChIKey
AGYTVGKCPIJEGW-ULWJIGHCSA-N
Compound name
(1R,2S,5S,6R,9S,12S,13R,16S)-2-hydroxy-16-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-ene-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.2723 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.27958 215.7
[M+Na]+ 527.26152 219.6
[M-H]- 503.26502 222.5
[M+NH4]+ 522.30612 231.0
[M+K]+ 543.23546 217.4
[M+H-H2O]+ 487.26956 210.6
[M+HCOO]- 549.27050 215.5
[M+CH3COO]- 563.28615 221.5
[M+Na-2H]- 525.24697 211.6
[M]+ 504.27175 213.2
[M]- 504.27285 213.2
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.