CID 14450

Dihydroouabin

Structural Information

Molecular Formula
C29H46O12
SMILES
CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CCC([C@]5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O
InChI
InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13?,14?,15-,16?,17?,18?,19+,21?,22-,23?,24?,25+,26+,27-,28+,29-/m0/s1
InChIKey
ZTFGOPUOTATSAL-CRKFRBKKSA-N
Compound name
4-[(1R,3S,5S,10R,13R,14S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

117
References

90
Patents

586.29895 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.30623 235.5
[M+Na]+ 609.28817 237.5
[M-H]- 585.29167 230.6
[M+NH4]+ 604.33277 235.6
[M+K]+ 625.26211 239.8
[M+H-H2O]+ 569.29621 225.4
[M+HCOO]- 631.29715 237.5
[M+CH3COO]- 645.31280 241.6
[M+Na-2H]- 607.27362 250.3
[M]+ 586.29840 232.6
[M]- 586.29950 232.6
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

No patent data available for this compound.