CID 23657836

3-o-acetylecdysone 2-phosphate

Structural Information

Molecular Formula
C29H47O10P
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)OP(=O)(O)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1
InChIKey
MYOZIWALDKJCBG-KXCOSXAXSA-N
Compound name
[(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-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

2
Patents

586.2907 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.29798 234.2
[M+Na]+ 609.27992 233.4
[M-H]- 585.28342 228.9
[M+NH4]+ 604.32452 244.6
[M+K]+ 625.25386 233.9
[M+H-H2O]+ 569.28796 231.2
[M+HCOO]- 631.28890 234.0
[M+CH3COO]- 645.30455 251.4
[M+Na-2H]- 607.26537 232.7
[M]+ 586.29015 233.7
[M]- 586.29125 233.7
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