CID 171116434

5beta,11alpha,20-trihydroxyecdysone

Structural Information

Molecular Formula
C27H44O9
SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O
InChI
InChI=1S/C27H44O9/c1-22(2,33)8-7-19(31)25(5,34)18-6-9-26(35)14-10-20(32)27(36)13-16(29)15(28)11-24(27,4)21(14)17(30)12-23(18,26)3/h10,15-19,21,28-31,33-36H,6-9,11-13H2,1-5H3/t15-,16+,17+,18-,19+,21+,23+,24+,25+,26+,27+/m0/s1
InChIKey
BTGMYEUBROEELM-LFRFUCKDSA-N
Compound name
(2S,3R,5S,9R,10R,11R,13R,14S,17S)-2,3,5,11,14-pentahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2985 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30578 222.8
[M+Na]+ 535.28772 225.5
[M-H]- 511.29122 216.1
[M+NH4]+ 530.33232 236.6
[M+K]+ 551.26166 222.9
[M+H-H2O]+ 495.29576 223.6
[M+HCOO]- 557.29670 215.5
[M+CH3COO]- 571.31235 233.2
[M+Na-2H]- 533.27317 225.6
[M]+ 512.29795 219.0
[M]- 512.29905 219.0
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.