CID 10008443

Calyxin d

Structural Information

Molecular Formula
C35H34O8
SMILES
COC1=C2C(=O)CC(OC2=C(C(=C1)O)[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C35H34O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-10-17-27(39)18-11-23)28(22-8-15-26(38)16-9-22)4-2-3-24(36)12-5-21-6-13-25(37)14-7-21/h2,4,6-11,13-18,20,24,28,31,36-40H,3,5,12,19H2,1H3/b4-2+/t24-,28-,31?/m1/s1
InChIKey
IVPRDSPYDXWXMB-AUEBXSAWSA-N
Compound name
7-hydroxy-8-[(E,1R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

582.22534 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.23262 242.4
[M+Na]+ 605.21456 243.9
[M-H]- 581.21806 249.0
[M+NH4]+ 600.25916 240.6
[M+K]+ 621.18850 240.2
[M+H-H2O]+ 565.22260 230.1
[M+HCOO]- 627.22354 249.2
[M+CH3COO]- 641.23919 252.2
[M+Na-2H]- 603.20001 236.8
[M]+ 582.22479 242.2
[M]- 582.22589 242.2
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.