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 244.6
[M+Na]+ 647.30382 245.8
[M-H]- 623.30732 242.1
[M+NH4]+ 642.34842 245.5
[M+K]+ 663.27776 252.1
[M+H-H2O]+ 607.31186 238.9
[M+HCOO]- 669.31280 247.2
[M+CH3COO]- 683.32845 250.9
[M+Na-2H]- 645.28927 257.3
[M]+ 624.31405 243.7
[M]- 624.31515 243.7
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.