CID 11072767

Bryonioside g

Structural Information

Molecular Formula
C42H68O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CCC(=O)C(C)(C)O)C)C)C)C3(C)C)CO)O)O)O)O)O
InChI
InChI=1S/C42H68O13/c1-20(10-14-27(44)39(5,6)51)22-16-17-40(7)26-13-11-23-24(42(26,9)28(45)18-41(22,40)8)12-15-29(38(23,3)4)54-37-35(33(49)31(47)25(19-43)53-37)55-36-34(50)32(48)30(46)21(2)52-36/h11,20-22,24-26,29-37,43,46-51H,10,12-19H2,1-9H3/t20-,21+,22-,24-,25-,26+,29+,30+,31-,32-,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1
InChIKey
KJXWGDNFFIHXMN-XQQLYSJOSA-N
Compound name
(3S,8S,9R,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.466 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.473276 270.0
[M+Na]+ 803.455218 273.5
[M-H]- 779.458724 267.9
[M+NH4]+ 798.499823 271.2
[M+K]+ 819.429158 266.2
[M+H-H2O]+ 763.463260 259.8
[M+HCOO]- 825.464201 272.5
[M+CH3COO]- 839.479851 275.7
[M+Na-2H]- 801.440666 292.3
[M]+ 780.46545142 276.0
[M]- 780.46654858 276.0
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.