CID 72551239

Kuwanon q

Structural Information

Molecular Formula
C40H38O9
SMILES
CC1=CC(C(C(C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O
InChI
InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+
InChIKey
WDCSNUYKXLXPBM-OVCLIPMQSA-N
Compound name
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

662.2516 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.25888 259.4
[M+Na]+ 685.24082 260.2
[M-H]- 661.24432 265.7
[M+NH4]+ 680.28542 253.6
[M+K]+ 701.21476 256.2
[M+H-H2O]+ 645.24886 247.2
[M+HCOO]- 707.24980 263.3
[M+CH3COO]- 721.26545 268.8
[M+Na-2H]- 683.22627 246.5
[M]+ 662.25105 256.7
[M]- 662.25215 256.7
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