CID 171117800

Superecdysone a

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(CC[C@@H](C4)O)C)C)O)[C@H]5CCC(O5)(C)C
InChI
InChI=1S/C27H42O4/c1-16(23-9-10-24(2,3)31-23)18-8-13-27(30)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1
InChIKey
CTKBYYKSXYHLOB-XNSSJAPWSA-N
Compound name
(3S,5R,9R,10R,13R,14S,17R)-17-[(1S)-1-[(2R)-5,5-dimethyloxolan-2-yl]ethyl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 206.8
[M+Na]+ 453.297538 211.5
[M-H]- 429.301044 211.9
[M+NH4]+ 448.342143 228.2
[M+K]+ 469.271478 206.2
[M+H-H2O]+ 413.305580 202.0
[M+HCOO]- 475.306521 209.7
[M+CH3COO]- 489.322171 213.5
[M+Na-2H]- 451.282986 202.5
[M]+ 430.30777142 200.9
[M]- 430.30886858 200.9
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.