CID 42607841

Haplanthin

Structural Information

Molecular Formula
C22H24O10
SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3OC4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C22H24O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3
InChIKey
MSNZOIOBTIHJTL-UHFFFAOYSA-N
Compound name
5-hydroxy-7-methoxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.13693 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14421 202.6
[M+Na]+ 471.12615 207.5
[M-H]- 447.12965 208.2
[M+NH4]+ 466.17075 206.3
[M+K]+ 487.10009 207.6
[M+H-H2O]+ 431.13419 193.3
[M+HCOO]- 493.13513 210.0
[M+CH3COO]- 507.15078 226.1
[M+Na-2H]- 469.11160 201.4
[M]+ 448.13638 203.6
[M]- 448.13748 203.6
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.