CID 5460083

3-dehydroecdysone

Structural Information

Molecular Formula
C27H42O6
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H](C(=O)C4)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1
InChIKey
GDSSFVCRVUQMRG-OSCDMYCUSA-N
Compound name
(2S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

211
Patents

462.29813 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 207.8
[M+Na]+ 485.28735 211.3
[M+NH4]+ 480.33195 216.4
[M+K]+ 501.26129 205.1
[M-H]- 461.29085 205.2
[M+Na-2H]- 483.27280 206.6
[M]+ 462.29758 207.5
[M]- 462.29868 207.5
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