CID 129900854

Ecdysoside f

Structural Information

Molecular Formula
C42H64O14
SMILES
C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]([C@H](OC7=O)C)C(=O)C[C@@]8([C@@H]6CC=C5C4)O)C)C)C)OC)O
InChI
InChI=1S/C42H64O14/c1-20-35-28(43)19-42(46)27-10-9-24-15-25(11-13-40(24,5)26(27)12-14-41(35,42)39(45)53-20)54-32-17-30(48-7)37(22(3)51-32)56-34-18-31(49-8)38(23(4)52-34)55-33-16-29(47-6)36(44)21(2)50-33/h9,20-23,25-27,29-38,44,46H,10-19H2,1-8H3/t20-,21+,22-,23-,25+,26+,27-,29-,30+,31+,32+,33-,34+,35+,36+,37-,38-,40+,41-,42+/m1/s1
InChIKey
AAJRPIBTPINYBS-KDMCKRKISA-N
Compound name
(1R,2S,5S,6R,9S,12S,13R,16S)-2-hydroxy-16-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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

0
References

0
Patents

792.4296 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.43688 283.1
[M+Na]+ 815.41882 283.7
[M-H]- 791.42232 279.3
[M+NH4]+ 810.46342 283.3
[M+K]+ 831.39276 284.9
[M+H-H2O]+ 775.42686 277.4
[M+HCOO]- 837.42780 284.3
[M+CH3COO]- 851.44345 287.2
[M+Na-2H]- 813.40427 300.2
[M]+ 792.42905 284.4
[M]- 792.43015 284.4
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.