CID 21121819

Ecdysone 22-phosphate

Structural Information

Molecular Formula
C27H45O9P
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)O)O)C)C)O)[C@@H](CCC(C)(C)O)OP(=O)(O)O
InChI
InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1
InChIKey
FUMILPJJVXGPIT-LAMJOLGYSA-N
Compound name
[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-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
1
Annotation Hits

0
References

6
Patents

544.2801 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.28738 228.5
[M+Na]+ 567.26932 228.6
[M-H]- 543.27282 222.4
[M+NH4]+ 562.31392 240.2
[M+K]+ 583.24326 227.4
[M+H-H2O]+ 527.27736 225.4
[M+HCOO]- 589.27830 228.1
[M+CH3COO]- 603.29395 242.1
[M+Na-2H]- 565.25477 227.3
[M]+ 544.27955 225.6
[M]- 544.28065 225.6
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