CID 21124802

22-deoxyecdysone

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](CCCC(C)(C)O)[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
InChI
InChI=1S/C27H44O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13,16-18,20,22-23,29-32H,6-12,14-15H2,1-5H3/t16-,17-,18+,20+,22-,23+,25-,26-,27-/m1/s1
InChIKey
KMHXXYXMOIOEMU-BXVOCSMGSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

448.31888 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 213.3
[M+Na]+ 471.30810 216.5
[M-H]- 447.31160 211.6
[M+NH4]+ 466.35270 230.6
[M+K]+ 487.28204 211.0
[M+H-H2O]+ 431.31614 210.1
[M+HCOO]- 493.31708 213.1
[M+CH3COO]- 507.33273 228.8
[M+Na-2H]- 469.29355 211.4
[M]+ 448.31833 208.5
[M]- 448.31943 208.5
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

patents stripe