CID 129903304

Ecdysoside a

Structural Information

Molecular Formula
C28H38O7
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=C6[C@@H]4CC=C3C2)C)OC)O
InChI
InChI=1S/C28H38O7/c1-14-24-21(29)12-20-18-6-5-16-11-17(35-23-13-22(32-4)25(30)15(2)33-23)7-9-27(16,3)19(18)8-10-28(20,24)26(31)34-14/h5,12,14-15,17-19,22-25,30H,6-11,13H2,1-4H3/t14-,15-,17+,18-,19+,22+,23+,24+,25-,27+,28-/m1/s1
InChIKey
AEDHOSYVUIWUDD-ZPOZLHCOSA-N
Compound name
(1R,5S,6R,9S,12S,13R,16S)-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]icosa-2,18-diene-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 213.9
[M+Na]+ 509.25097 218.2
[M-H]- 485.25447 222.4
[M+NH4]+ 504.29557 228.8
[M+K]+ 525.22491 215.6
[M+H-H2O]+ 469.25901 208.0
[M+HCOO]- 531.25995 216.7
[M+CH3COO]- 545.27560 220.5
[M+Na-2H]- 507.23642 208.6
[M]+ 486.26120 212.1
[M]- 486.26230 212.1
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.