CID 129900851

Ecdysoside e

Structural Information

Molecular Formula
C54H82O23
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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)OC)OC
InChI
InChI=1S/C54H82O23/c1-22-40-31(56)16-30-28-10-9-26-15-27(11-13-53(26,5)29(28)12-14-54(30,40)52(63)71-22)72-37-17-32(64-6)47(23(2)68-37)75-38-18-33(65-7)48(24(3)69-38)76-39-19-34(66-8)49(25(4)70-39)77-51-46(62)44(60)42(58)36(74-51)21-67-50-45(61)43(59)41(57)35(20-55)73-50/h9,16,22-25,27-29,32-51,55,57-62H,10-15,17-21H2,1-8H3/t22-,23-,24-,25+,27+,28-,29+,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42-,43+,44+,45-,46-,47-,48-,49+,50-,51+,53+,54-/m1/s1
InChIKey
FAJOMFGIDMZGDP-QZDLIDTHSA-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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

1098.5247 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.5320 322.1
[M+Na]+ 1121.5139 322.6
[M-H]- 1097.5174 319.3
[M+NH4]+ 1116.5585 323.1
[M+K]+ 1137.4879 326.4
[M+H-H2O]+ 1081.5220 324.1
[M+HCOO]- 1143.5229 323.1
[M+CH3COO]- 1157.5386 324.9
[M+Na-2H]- 1119.4994 344.8
[M]+ 1098.5242 326.6
[M]- 1098.5252 326.6
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.