CID 9912297

2-deoxy-20-hydroxyecdysone

Structural Information

Molecular Formula
C27H44O6
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](CCC(C)(C)O)O)O)O)C)O
InChI
InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
JNTQSSGVHLUIBL-GLPVALQZSA-N
Compound name
(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-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

2
References

55
Patents

464.31378 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 216.5
[M+Na]+ 487.30300 218.4
[M-H]- 463.30650 213.1
[M+NH4]+ 482.34760 232.1
[M+K]+ 503.27694 214.0
[M+H-H2O]+ 447.31104 214.4
[M+HCOO]- 509.31198 213.4
[M+CH3COO]- 523.32763 228.4
[M+Na-2H]- 485.28845 217.2
[M]+ 464.31323 210.9
[M]- 464.31433 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe