CID 145864759

Ouabagenin anion

Structural Information

Molecular Formula
C23H34O8
SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=C4)O)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O
InChI
InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,10,13-17,19,24-30H,2-5,7-9,11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
InChIKey
BTKBKELMKSOCGG-QOHCMMFCSA-N
Compound name
(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-17-(5-hydroxyfuran-3-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,5,11,14-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

438.22537 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23265 202.8
[M+Na]+ 461.21459 208.3
[M-H]- 437.21809 202.9
[M+NH4]+ 456.25919 220.7
[M+K]+ 477.18853 203.7
[M+H-H2O]+ 421.22263 200.6
[M+HCOO]- 483.22357 202.4
[M+CH3COO]- 497.23922 208.5
[M+Na-2H]- 459.20004 202.9
[M]+ 438.22482 197.6
[M]- 438.22592 197.6
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.