CID 171116436

24-oxo-23,24-dehydro-20-hydroxyecdysone

Structural Information

Molecular Formula
C27H40O7
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(/C=C/C(=O)C(C)(C)O)O)O
InChI
InChI=1S/C27H40O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h8,10,12,15,17,19-21,29-30,32-34H,6-7,9,11,13-14H2,1-5H3/b10-8+/t15-,17-,19+,20-,21-,24+,25+,26-,27+/m0/s1
InChIKey
KXOXJMJIPRGULB-JTOJEZJDSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-5-oxohept-3-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2774 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.28468 215.5
[M+Na]+ 499.26662 218.6
[M-H]- 475.27012 212.5
[M+NH4]+ 494.31122 230.7
[M+K]+ 515.24056 214.1
[M+H-H2O]+ 459.27466 214.1
[M+HCOO]- 521.27560 212.9
[M+CH3COO]- 535.29125 230.4
[M+Na-2H]- 497.25207 216.6
[M]+ 476.27685 210.6
[M]- 476.27795 210.6
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.