CID 129900850

Ecdysoside c

Structural Information

Molecular Formula
C48H72O18
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[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/C48H72O18/c1-21-38-30(50)16-29-27-10-9-25-15-26(11-13-47(25,5)28(27)12-14-48(29,38)46(54)61-21)62-35-17-31(55-6)42(22(2)58-35)64-36-18-32(56-7)43(23(3)59-36)65-37-19-33(57-8)44(24(4)60-37)66-45-41(53)40(52)39(51)34(20-49)63-45/h9,16,21-24,26-28,31-45,49,51-53H,10-15,17-20H2,1-8H3/t21-,22-,23-,24+,26+,27-,28+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40+,41-,42-,43-,44+,45+,47+,48-/m1/s1
InChIKey
CEZNZUMYFCEFMV-BANHABHWSA-N
Compound name
(1R,5S,6R,9S,12S,13R,16S)-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]icosa-2,18-diene-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.47186 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.47914 303.1
[M+Na]+ 959.46108 303.4
[M-H]- 935.46458 299.5
[M+NH4]+ 954.50568 303.6
[M+K]+ 975.43502 306.5
[M+H-H2O]+ 919.46912 301.0
[M+HCOO]- 981.47006 304.1
[M+CH3COO]- 995.48571 306.5
[M+Na-2H]- 957.44653 322.8
[M]+ 936.47131 306.8
[M]- 936.47241 306.8
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.