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]+ 447.310496 209.7
[M+Na]+ 469.292438 214.4
[M-H]- 445.295944 213.6
[M+NH4]+ 464.337043 229.8
[M+K]+ 485.266378 209.5
[M+H-H2O]+ 429.300480 206.2
[M+HCOO]- 491.301421 210.7
[M+CH3COO]- 505.317071 227.0
[M+Na-2H]- 467.277886 208.6
[M]+ 446.30267142 204.1
[M]- 446.30376858 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.