CID 21122089

20-hydroxyecdysone 22-phosphate

Structural Information

Molecular Formula
C27H45O10P
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
VQMWDPXOYFYYKP-YPVLXUMRSA-N
Compound name
[(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

560.275 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.28228 231.5
[M+Na]+ 583.26422 231.2
[M-H]- 559.26772 224.1
[M+NH4]+ 578.30882 241.8
[M+K]+ 599.23816 230.9
[M+H-H2O]+ 543.27226 229.4
[M+HCOO]- 605.27320 229.2
[M+CH3COO]- 619.28885 242.5
[M+Na-2H]- 581.24967 234.3
[M]+ 560.27445 228.7
[M]- 560.27555 228.7
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