CID 172638816

2,25-dideoxy-3-dehydroecdysone

Structural Information

Molecular Formula
C27H42O4
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
InChI
InChI=1S/C27H42O4/c1-16(2)6-7-23(29)17(3)19-10-13-27(31)21-15-24(30)22-14-18(28)8-11-25(22,4)20(21)9-12-26(19,27)5/h15-17,19-20,22-23,29,31H,6-14H2,1-5H3/t17-,19+,20-,22-,23+,25+,26+,27+/m0/s1
InChIKey
RTBWGLPHIFOHPA-OLZBKHGPSA-N
Compound name
(5R,9R,10R,13R,14S,17R)-14-hydroxy-17-[(2S,3R)-3-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

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 208.8
[M+Na]+ 453.29754 211.4
[M-H]- 429.30104 209.4
[M+NH4]+ 448.34214 227.7
[M+K]+ 469.27148 206.2
[M+H-H2O]+ 413.30558 204.1
[M+HCOO]- 475.30652 211.3
[M+CH3COO]- 489.32217 230.1
[M+Na-2H]- 451.28299 203.6
[M]+ 430.30777 203.7
[M]- 430.30887 203.7
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.