CID 21121820

2-deoxyecdysone 22-phosphate

Structural Information

Molecular Formula
C27H45O8P
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)OP(=O)(O)O
InChI
InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1
InChIKey
AOKIBCRWTSJHIE-XNSSJAPWSA-N
Compound name
[(2S,3R)-2-[(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

22
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

literature stripe

Patent stripe

patents stripe