CID 441886

Digitogenin

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1
InChI
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKey
COVOPPXLDJVUSC-JPYPKGSXSA-N
Compound name
(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

292
Patents

448.31888 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 211.0
[M+Na]+ 471.30810 214.7
[M-H]- 447.31160 214.5
[M+NH4]+ 466.35270 229.1
[M+K]+ 487.28204 209.5
[M+H-H2O]+ 431.31614 205.9
[M+HCOO]- 493.31708 207.1
[M+CH3COO]- 507.33273 216.0
[M+Na-2H]- 469.29355 205.3
[M]+ 448.31833 202.1
[M]- 448.31943 202.1
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