CID 439785

Ecdysone palmitate

Structural Information

Molecular Formula
C43H74O7
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C([C@]2(C[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)[C@@H](CCC(C)(C)O)O)O)C
InChI
InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1
InChIKey
GLFFUXFTPFZULM-AQHFZAGCSA-N
Compound name
[(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

702.54346 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.55074 278.1
[M+Na]+ 725.53268 272.8
[M-H]- 701.53618 272.2
[M+NH4]+ 720.57728 284.0
[M+K]+ 741.50662 267.9
[M+H-H2O]+ 685.54072 273.8
[M+HCOO]- 747.54166 270.6
[M+CH3COO]- 761.55731 278.0
[M+Na-2H]- 723.51813 268.4
[M]+ 702.54291 279.1
[M]- 702.54401 279.1
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.