CID 145864755

Digoxigenin anion

Structural Information

Molecular Formula
C23H34O5
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=C5)O)O)C)O)O
InChI
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,12,14-19,24-27H,3-8,10-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
InChIKey
QWANRZGATYQPEL-KCZCNTNESA-N
Compound name
(3S,5R,8R,9S,10S,12R,13S,14S,17R)-17-(5-hydroxyfuran-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12,14-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.24063 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.24791 194.9
[M+Na]+ 413.22985 200.2
[M-H]- 389.23335 198.5
[M+NH4]+ 408.27445 214.9
[M+K]+ 429.20379 194.7
[M+H-H2O]+ 373.23789 190.7
[M+HCOO]- 435.23883 198.7
[M+CH3COO]- 449.25448 202.1
[M+Na-2H]- 411.21530 193.0
[M]+ 390.24008 188.3
[M]- 390.24118 188.3
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

No patent data available for this compound.