CID 5481220

4h-1-benzopyran-4-one, 8-[(1s,5r,6s)-6-[2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-

Structural Information

Molecular Formula
C50H52O11
SMILES
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)OCC=C(C)C)O)O)O
InChI
InChI=1S/C50H52O11/c1-25(2)8-12-32-38(52)17-16-34(46(32)57)47(58)43-36(31-14-10-29(51)22-39(31)53)20-28(7)21-37(43)44-41(55)24-42(56)45-48(59)35(13-9-26(3)4)49(61-50(44)45)33-15-11-30(23-40(33)54)60-19-18-27(5)6/h8-11,14-18,21-24,36-37,43,51-57H,12-13,19-20H2,1-7H3/t36-,37-,43-/m0/s1
InChIKey
ABNFRSPAJQWBFS-QJODFBJXSA-N
Compound name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.35095 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.35823 275.0
[M+Na]+ 851.34017 285.5
[M-H]- 827.34367 279.5
[M+NH4]+ 846.38477 280.6
[M+K]+ 867.31411 270.5
[M+H-H2O]+ 811.34821 259.8
[M+HCOO]- 873.34915 281.6
[M+CH3COO]- 887.36480 284.5
[M+Na-2H]- 849.32562 302.5
[M]+ 828.35040 308.1
[M]- 828.35150 308.1
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

No patent data available for this compound.