CID 16755625

2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate

Structural Information

Molecular Formula
C29H46O7
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4(C3=CC(=O)[C@H]2C1)O)[C@](C)([C@@H](CCC(C)(C)O)O)O)C)C
InChI
InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
JYZWBQULDMOHQE-ZPQFWNFQSA-N
Compound name
[(3S,5S,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-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-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

506.32434 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.33162 224.0
[M+Na]+ 529.31356 225.0
[M-H]- 505.31706 221.4
[M+NH4]+ 524.35816 238.2
[M+K]+ 545.28750 222.1
[M+H-H2O]+ 489.32160 221.9
[M+HCOO]- 551.32254 221.0
[M+CH3COO]- 565.33819 238.0
[M+Na-2H]- 527.29901 223.9
[M]+ 506.32379 220.8
[M]- 506.32489 220.8
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

patents stripe