CID 171117801

Superecdysone b

Structural Information

Molecular Formula
C27H42O5
SMILES
C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@H]5CCC(O5)(C)C)O)O)C)O
InChI
InChI=1S/C27H42O5/c1-23(2)10-9-22(32-23)26(5,30)21-8-13-27(31)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-31H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
UHPHPHNUELAFCV-GLPVALQZSA-N
Compound name
(3S,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-5,5-dimethyloxolan-2-yl]-1-hydroxyethyl]-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

446.30322 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 209.7
[M+Na]+ 469.29244 214.4
[M-H]- 445.29594 213.6
[M+NH4]+ 464.33704 229.8
[M+K]+ 485.26638 209.5
[M+H-H2O]+ 429.30048 206.2
[M+HCOO]- 491.30142 210.7
[M+CH3COO]- 505.31707 227.0
[M+Na-2H]- 467.27789 208.6
[M]+ 446.30267 204.1
[M]- 446.30377 204.1
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.