CID 168265132

Trifoliatoside a

Structural Information

Molecular Formula
C16H24O10
SMILES
CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@]3([C@@H]1OC3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(21)5-24-13(12)16)26-15-11(20)10(19)9(18)7(4-17)25-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-/m1/s1
InChIKey
YBQAVJGARCSAAB-SIZJGRHCSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(1S,2S,5R,6S,7R,11S)-2-hydroxy-6-methoxy-4,10-dioxatricyclo[5.4.0.02,5]undec-8-en-11-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.13693 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14421 172.8
[M+Na]+ 399.12615 175.2
[M-H]- 375.12965 175.9
[M+NH4]+ 394.17075 176.7
[M+K]+ 415.10009 180.5
[M+H-H2O]+ 359.13419 164.0
[M+HCOO]- 421.13513 177.2
[M+CH3COO]- 435.15078 211.9
[M+Na-2H]- 397.11160 174.6
[M]+ 376.13638 182.9
[M]- 376.13748 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.