CID 15920452

Ecdysone 22-stearate

Structural Information

Molecular Formula
C45H78O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
InChI
InChI=1S/C45H78O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-41(49)52-40(25-26-42(3,4)50)32(2)33-24-28-45(51)35-29-37(46)36-30-38(47)39(48)31-43(36,5)34(35)23-27-44(33,45)6/h29,32-34,36,38-40,47-48,50-51H,7-28,30-31H2,1-6H3/t32-,33+,34-,36-,38+,39-,40+,43+,44+,45+/m0/s1
InChIKey
BQYQZRSEFQCDOC-WZUUIDGQSA-N
Compound name
[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.57477 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.58205 285.5
[M+Na]+ 753.56399 279.3
[M-H]- 729.56749 279.1
[M+NH4]+ 748.60859 290.2
[M+K]+ 769.53793 274.2
[M+H-H2O]+ 713.57203 281.0
[M+HCOO]- 775.57297 277.3
[M+CH3COO]- 789.58862 283.2
[M+Na-2H]- 751.54944 275.0
[M]+ 730.57422 287.0
[M]- 730.57532 287.0
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.