CID 505377

Certonardoside h

Structural Information

Molecular Formula
C39H68O13
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)O)OC)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H]([C@@H]6O)O)C)O)C)O
InChI
InChI=1S/C39H68O13/c1-18(2)26(50-37-35(32(45)27(16-40)51-37)52-36-34(48-7)33(46)28(47-6)17-49-36)9-8-19(3)22-15-25(43)29-20-14-24(42)30-31(44)23(41)11-13-38(30,4)21(20)10-12-39(22,29)5/h18-37,40-46H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-/m1/s1
InChIKey
NYZYTLFOAUNRRR-YOXBRCCASA-N
Compound name
(3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.466 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.47328 271.3
[M+Na]+ 767.45522 272.9
[M-H]- 743.45872 268.7
[M+NH4]+ 762.49982 272.1
[M+K]+ 783.42916 274.6
[M+H-H2O]+ 727.46326 260.6
[M+HCOO]- 789.46420 273.2
[M+CH3COO]- 803.47985 276.4
[M+Na-2H]- 765.44067 289.6
[M]+ 744.46545 275.8
[M]- 744.46655 275.8
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.