CID 5321494

Undulatoside a

Structural Information

Molecular Formula
C16H18O9
SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
BYYDEEAJCDGLER-YMILTQATSA-N
Compound name
5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

46
Patents

354.0951 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10238 177.2
[M+Na]+ 377.08432 185.2
[M-H]- 353.08782 180.7
[M+NH4]+ 372.12892 185.6
[M+K]+ 393.05826 184.8
[M+H-H2O]+ 337.09236 169.9
[M+HCOO]- 399.09330 188.3
[M+CH3COO]- 413.10895 206.8
[M+Na-2H]- 375.06977 179.0
[M]+ 354.09455 179.7
[M]- 354.09565 179.7
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

patents stripe