CID 165368667

Withanone 27-o-beta-d-glucoside

Structural Information

Molecular Formula
C34H48O12
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C34H48O12/c1-15-12-20(44-29(40)17(15)14-43-30-26(39)25(38)24(37)21(13-35)45-30)16(2)33(41)11-8-18-23-19(7-10-31(18,33)3)32(4)22(36)6-5-9-34(32,42)28-27(23)46-28/h5-6,16,18-21,23-28,30,35,37-39,41-42H,7-14H2,1-4H3/t16-,18+,19+,20-,21-,23+,24-,25+,26-,27+,28+,30-,31+,32+,33+,34+/m1/s1
InChIKey
GHMBTUCPPDHSEB-ALXGINQXSA-N
Compound name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-10,14-dimethyl-15-[(1R)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3146 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.32188 235.1
[M+Na]+ 671.30382 239.7
[M-H]- 647.30732 231.7
[M+NH4]+ 666.34842 236.5
[M+K]+ 687.27776 235.3
[M+H-H2O]+ 631.31186 225.3
[M+HCOO]- 693.31280 238.5
[M+CH3COO]- 707.32845 242.4
[M+Na-2H]- 669.28927 255.9
[M]+ 648.31405 239.8
[M]- 648.31515 239.8
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.