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]+ 505.279576 215.7
[M+Na]+ 527.261518 219.6
[M-H]- 503.265024 222.5
[M+NH4]+ 522.306123 231.0
[M+K]+ 543.235458 217.4
[M+H-H2O]+ 487.269560 210.6
[M+HCOO]- 549.270501 215.5
[M+CH3COO]- 563.286151 221.5
[M+Na-2H]- 525.246966 211.6
[M]+ 504.27175142 213.2
[M]- 504.27284858 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.