CID 129900855

Ecdysoside g

Structural Information

Molecular Formula
C48H74O19
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[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC
InChI
InChI=1S/C48H74O19/c1-21-37-29(50)19-48(55)28-10-9-25-15-26(11-13-46(25,5)27(28)12-14-47(37,48)45(54)62-21)63-34-16-30(56-6)41(22(2)59-34)65-35-17-31(57-7)42(23(3)60-35)66-36-18-32(58-8)43(24(4)61-36)67-44-40(53)39(52)38(51)33(20-49)64-44/h9,21-24,26-28,30-44,49,51-53,55H,10-20H2,1-8H3/t21-,22-,23-,24+,26+,27+,28-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43+,44+,46+,47-,48+/m1/s1
InChIKey
VEVVXQKCYNAZKP-YWPOVILJSA-N
Compound name
(1R,2S,5S,6R,9S,12S,13R,16S)-2-hydroxy-16-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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

954.4824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.48968 304.7
[M+Na]+ 977.47162 304.7
[M-H]- 953.47512 301.0
[M+NH4]+ 972.51622 305.0
[M+K]+ 993.44556 307.2
[M+H-H2O]+ 937.47966 302.9
[M+HCOO]- 999.48060 305.5
[M+CH3COO]- 1013.4963 307.8
[M+Na-2H]- 975.45707 324.6
[M]+ 954.48185 306.5
[M]- 954.48295 306.5
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.