CID 42607545

Homobutein 4-glucoside

Structural Information

Molecular Formula
C22H24O10
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C22H24O10/c1-30-17-8-11(2-6-14(25)13-5-4-12(24)9-15(13)26)3-7-16(17)31-22-21(29)20(28)19(27)18(10-23)32-22/h2-9,18-24,26-29H,10H2,1H3/b6-2+/t18-,19-,20+,21-,22-/m1/s1
InChIKey
GGEYANQDEGRTLH-MTZONIEDSA-N
Compound name
(E)-1-(2,4-dihydroxyphenyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

448.13693 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14421 201.8
[M+Na]+ 471.12615 205.9
[M-H]- 447.12965 204.6
[M+NH4]+ 466.17075 205.1
[M+K]+ 487.10009 204.3
[M+H-H2O]+ 431.13419 192.8
[M+HCOO]- 493.13513 211.2
[M+CH3COO]- 507.15078 222.7
[M+Na-2H]- 469.11160 197.8
[M]+ 448.13638 202.3
[M]- 448.13748 202.3
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

patents stripe