CID 131751486

Albanin h

Structural Information

Molecular Formula
C50H48O12
SMILES
CC1=CC(CC(C1)(C)/C=C/C2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CC=C(C)C)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O
InChI
InChI=1S/C50H48O12/c1-24(2)7-11-33-44(59)42-39(57)20-37(55)32(48(42)61-46(33)30-13-9-28(51)18-35(30)53)15-16-50(6)22-26(5)17-27(23-50)41-38(56)21-40(58)43-45(60)34(12-8-25(3)4)47(62-49(41)43)31-14-10-29(52)19-36(31)54/h7-10,13-21,27,51-58H,11-12,22-23H2,1-6H3/b16-15+
InChIKey
NYWCVTMERWKLGP-FOCLMDBBSA-N
Compound name
2-(2,4-dihydroxyphenyl)-8-[(E)-2-[5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.3146 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.32188 271.9
[M+Na]+ 863.30382 283.7
[M-H]- 839.30732 276.0
[M+NH4]+ 858.34842 278.0
[M+K]+ 879.27776 268.9
[M+H-H2O]+ 823.31186 260.6
[M+HCOO]- 885.31280 279.0
[M+CH3COO]- 899.32845 282.0
[M+Na-2H]- 861.28927 298.6
[M]+ 840.31405 305.1
[M]- 840.31515 305.1
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.