CID 129903315

Ecdysoside d

Structural Information

Molecular Formula
C49H74O16
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]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]([C@H](OC8=O)C)C(=O)C=C9[C@@H]7CC=C6C5)C)C)C)C)OC)O
InChI
InChI=1S/C49H74O16/c1-23-42-33(50)18-32-30-12-11-28-17-29(13-15-48(28,6)31(30)14-16-49(32,42)47(52)61-23)62-38-20-35(54-8)44(25(3)58-38)64-40-22-37(56-10)46(27(5)60-40)65-41-21-36(55-9)45(26(4)59-41)63-39-19-34(53-7)43(51)24(2)57-39/h11,18,23-27,29-31,34-46,51H,12-17,19-22H2,1-10H3/t23-,24+,25-,26-,27-,29+,30-,31+,34-,35+,36+,37+,38+,39-,40+,41+,42+,43+,44-,45-,46-,48+,49-/m1/s1
InChIKey
JEINYIKKOZZLSG-YNOJAYIRSA-N
Compound name
(1R,5S,6R,9S,12S,13R,16S)-16-[(2R,4S,5R,6R)-5-[(2S,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-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

918.4977 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.50498 304.5
[M+Na]+ 941.48692 304.9
[M-H]- 917.49042 301.2
[M+NH4]+ 936.53152 305.1
[M+K]+ 957.46086 306.7
[M+H-H2O]+ 901.49496 301.4
[M+HCOO]- 963.49590 305.6
[M+CH3COO]- 977.51155 307.9
[M+Na-2H]- 939.47237 323.6
[M]+ 918.49715 308.9
[M]- 918.49825 308.9
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.