CID 6852401

Dihydroouabain

Structural Information

Molecular Formula
C29H46O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)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-CFVDWFIMSA-N
Compound name
4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-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

94
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

patents stripe