CID 12313812

Ouabagenin

Structural Information

Molecular Formula
C23H34O8
SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)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/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
InChIKey
BXSABLKMKAINIU-QOHCMMFCSA-N
Compound name
3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

302
Patents

438.22537 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23265 202.4
[M+Na]+ 461.21459 207.6
[M-H]- 437.21809 203.3
[M+NH4]+ 456.25919 220.7
[M+K]+ 477.18853 203.0
[M+H-H2O]+ 421.22263 200.1
[M+HCOO]- 483.22357 202.1
[M+CH3COO]- 497.23922 208.2
[M+Na-2H]- 459.20004 202.0
[M]+ 438.22482 196.6
[M]- 438.22592 196.6
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