CID 23657821

22-deoxy-20,21-dihydroxyecdysone

Structural Information

Molecular Formula
C27H44O7
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@@](CCCC(C)(C)O)(CO)O)O
InChI
InChI=1S/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,24+,25+,26+,27+/m0/s1
InChIKey
ICVFXEQYDYKIJU-VOCVGKOUSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-1,2,6-trihydroxy-6-methylheptan-2-yl]-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

1
References

20
Patents

480.30872 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 219.4
[M+Na]+ 503.29794 221.7
[M-H]- 479.30144 214.9
[M+NH4]+ 498.34254 233.9
[M+K]+ 519.27188 217.1
[M+H-H2O]+ 463.30598 217.6
[M+HCOO]- 525.30692 215.9
[M+CH3COO]- 539.32257 229.4
[M+Na-2H]- 501.28339 221.0
[M]+ 480.30817 214.8
[M]- 480.30927 214.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe