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

literature stripe

Patent stripe

patents stripe