CID 21588172

Calyxin m

Structural Information

Molecular Formula
C35H34O8
SMILES
COC1=C2C(=O)CC(OC2=C3[C@@H](C[C@@H](OC3=C1)C4=CC=C(C=C4)O)C[C@H](CCC5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30?/m1/s1
InChIKey
GCOWWPYRPQXGML-YWKCAHPZSA-N
Compound name
(8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.22534 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.23262 242.6
[M+Na]+ 605.21456 244.9
[M-H]- 581.21806 251.7
[M+NH4]+ 600.25916 241.0
[M+K]+ 621.18850 242.9
[M+H-H2O]+ 565.22260 229.3
[M+HCOO]- 627.22354 247.2
[M+CH3COO]- 641.23919 245.8
[M+Na-2H]- 603.20001 238.9
[M]+ 582.22479 242.3
[M]- 582.22589 242.3
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

No patent data available for this compound.