CID 15251159

3-dehydro-2-deoxyecdysone

Structural Information

Molecular Formula
C27H42O5
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1
InChIKey
PDQPHVPWJVSDEA-IHTFJKPZSA-N
Compound name
(5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-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
1
Annotation Hits

1
References

30
Patents

446.30322 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 211.7
[M+Na]+ 469.29244 214.4
[M-H]- 445.29594 211.0
[M+NH4]+ 464.33704 229.3
[M+K]+ 485.26638 209.5
[M+H-H2O]+ 429.30048 208.2
[M+HCOO]- 491.30142 212.3
[M+CH3COO]- 505.31707 229.8
[M+Na-2H]- 467.27789 209.5
[M]+ 446.30267 206.9
[M]- 446.30377 206.9
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.