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

28
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

literature stripe

Patent stripe

patents stripe