CID 10865639

Bryonioside b

Structural Information

Molecular Formula
C42H70O13
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)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)O
InChI
InChI=1S/C42H70O13/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/h11,20-22,24-27,29-37,43-44,46-51H,10,12-19H2,1-9H3/t20-,21+,22-,24-,25-,26+,27-,29+,30+,31-,32-,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1
InChIKey
BQYXEGPEDSNOPN-UEOQDMPUSA-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,5R)-5,6-dihydroxy-6-methylheptan-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

782.4816 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.488876 271.0
[M+Na]+ 805.470818 274.5
[M-H]- 781.474324 268.5
[M+NH4]+ 800.515423 272.0
[M+K]+ 821.444758 267.8
[M+H-H2O]+ 765.478860 260.8
[M+HCOO]- 827.479801 273.3
[M+CH3COO]- 841.495451 276.6
[M+Na-2H]- 803.456266 293.4
[M]+ 782.48105142 276.8
[M]- 782.48214858 276.8
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.