CID 34011

Ouabain acetonide

Structural Information

Molecular Formula
C32H48O12
SMILES
CC1[C@@H]2C(C([C@H](O1)O[C@H]3C[C@H]([C@@]4(C5[C@@H](C[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)O)CO)O)O)OC(O2)(C)C
InChI
InChI=1S/C32H48O12/c1-15-25-26(44-28(2,3)43-25)24(37)27(41-15)42-17-10-21(35)31(14-33)23-19(5-7-30(31,38)11-17)32(39)8-6-18(16-9-22(36)40-13-16)29(32,4)12-20(23)34/h9,15,17-21,23-27,33-35,37-39H,5-8,10-14H2,1-4H3/t15?,17-,18+,19?,20+,21+,23?,24?,25+,26?,27+,29+,30-,31+,32-/m0/s1
InChIKey
DVBXVYPNGNXGSG-SRUVFUBXSA-N
Compound name
3-[(1R,3S,5S,10R,11R,13R,14S,17R)-3-[[(3aR,6S)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1,5,11,14-tetrahydroxy-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
1
Annotation Hits

0
References

0
Patents

624.3146 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32188 237.5
[M+Na]+ 647.30382 234.9
[M+NH4]+ 642.34842 235.2
[M+K]+ 663.27776 242.3
[M-H]- 623.30732 228.7
[M+Na-2H]- 645.28927 242.3
[M]+ 624.31405 233.4
[M]- 624.31515 233.4
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.