CID 23724770

2,22-dideoxy-3-dehydroecdysone

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1
InChIKey
ADJIOBLYKGQIDH-NOVLVJNXSA-N
Compound name
(5R,9R,10R,13R,14S,17R)-14-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-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

1
Patents

430.30832 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 209.3
[M+Na]+ 453.29754 212.9
[M-H]- 429.30104 210.0
[M+NH4]+ 448.34214 228.4
[M+K]+ 469.27148 207.1
[M+H-H2O]+ 413.30558 204.7
[M+HCOO]- 475.30652 212.3
[M+CH3COO]- 489.32217 228.7
[M+Na-2H]- 451.28299 207.9
[M]+ 430.30777 205.1
[M]- 430.30887 205.1
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.