CID 171117806

2,22-dideoxy-23-hydroxyecdysone phosphate

Structural Information

Molecular Formula
C27H45O8P
SMILES
C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)OP(=O)(O)O)C)C)O
InChI
InChI=1S/C27H45O8P/c1-16(12-17(28)15-24(2,3)30)19-8-11-27(31)21-14-23(29)22-13-18(35-36(32,33)34)6-9-25(22,4)20(21)7-10-26(19,27)5/h14,16-20,22,28,30-31H,6-13,15H2,1-5H3,(H2,32,33,34)/t16-,17+,18+,19-,20+,22+,25-,26-,27-/m1/s1
InChIKey
MBPDADAZJVRECC-SKYCAMSBSA-N
Compound name
[(3S,5R,9R,10R,13R,14S,17R)-17-[(2R,4S)-4,6-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.29248 227.0
[M+Na]+ 551.27442 227.1
[M-H]- 527.27792 222.0
[M+NH4]+ 546.31902 239.9
[M+K]+ 567.24836 225.3
[M+H-H2O]+ 511.28246 223.1
[M+HCOO]- 573.28340 228.1
[M+CH3COO]- 587.29905 240.0
[M+Na-2H]- 549.25987 225.7
[M]+ 528.28465 223.8
[M]- 528.28575 223.8
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

No patent data available for this compound.