CID 42607624

Calyxin b

Structural Information

Molecular Formula
C35H34O8
SMILES
COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/CC(CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O
InChI
InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)20-10-23-8-16-27(38)17-9-23)29(24-11-18-28(39)19-12-24)4-2-3-25(36)13-5-22-6-14-26(37)15-7-22/h2,4,6-12,14-21,25,29,36-39,41-42H,3,5,13H2,1H3/b4-2+,20-10+/t25?,29-/m0/s1
InChIKey
DHYXVFFHVYUZJU-FCQYSSJYSA-N
Compound name
(E)-1-[2,4-dihydroxy-3-[(E,1S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

582.22534 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.23262 241.4
[M+Na]+ 605.21456 242.2
[M-H]- 581.21806 245.4
[M+NH4]+ 600.25916 239.3
[M+K]+ 621.18850 236.7
[M+H-H2O]+ 565.22260 229.8
[M+HCOO]- 627.22354 250.2
[M+CH3COO]- 641.23919 249.0
[M+Na-2H]- 603.20001 233.3
[M]+ 582.22479 241.1
[M]- 582.22589 241.1
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