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]+ 431.31560 206.8
[M+Na]+ 453.29754 211.5
[M-H]- 429.30104 211.9
[M+NH4]+ 448.34214 228.2
[M+K]+ 469.27148 206.2
[M+H-H2O]+ 413.30558 202.0
[M+HCOO]- 475.30652 209.7
[M+CH3COO]- 489.32217 213.5
[M+Na-2H]- 451.28299 202.5
[M]+ 430.30777 200.9
[M]- 430.30887 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.