CID 171116433

2,22-dideoxy-20-hydroxyecdysone 3-phosphate

Structural Information

Molecular Formula
C27H45O8P
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)(CCCC(C)(C)O)O)O)C)OP(=O)(O)O
InChI
InChI=1S/C27H45O8P/c1-23(2,29)10-6-11-26(5,30)22-9-14-27(31)19-16-21(28)20-15-17(35-36(32,33)34)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,29-31H,6-15H2,1-5H3,(H2,32,33,34)/t17-,18-,20+,22-,24+,25+,26-,27+/m0/s1
InChIKey
PWFQEBWYIORVAG-DNCQGNQYSA-N
Compound name
[(3S,5S,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2852 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.29248 229.0
[M+Na]+ 551.27442 229.9
[M-H]- 527.27792 224.1
[M+NH4]+ 546.31902 242.0
[M+K]+ 567.24836 227.5
[M+H-H2O]+ 511.28246 225.0
[M+HCOO]- 573.28340 230.5
[M+CH3COO]- 587.29905 238.7
[M+Na-2H]- 549.25987 231.8
[M]+ 528.28465 226.5
[M]- 528.28575 226.5
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.