CID 10994017

25-deoxyecdysone

Structural Information

Molecular Formula
C27H44O5
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
InChI
InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1
InChIKey
HHQGPNBMKUXKRM-JUJQDXCZSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-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

5
References

45
Patents

448.31888 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 212.8
[M+Na]+ 471.30810 215.0
[M-H]- 447.31160 210.8
[M+NH4]+ 466.35270 229.8
[M+K]+ 487.28204 210.0
[M+H-H2O]+ 431.31614 209.4
[M+HCOO]- 493.31708 212.1
[M+CH3COO]- 507.33273 230.3
[M+Na-2H]- 469.29355 206.9
[M]+ 448.31833 207.0
[M]- 448.31943 207.0
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