CID 156010554

Nostotrebinlactone 7

Structural Information

Molecular Formula
C50H38O11
SMILES
C1=CC(=CC=C1CC2=C(C(=O)OC(=C2)C3=CC=C(C=C3)O)CC4=CC(=C(C=C4O)O)C5(C(=O)C(=C(C5=O)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)C8=CC=C(C=C8)O)O
InChI
InChI=1S/C50H38O11/c51-35-11-1-28(2-12-35)21-32-26-46(31-7-17-38(54)18-8-31)61-49(60)40(32)24-33-25-43(45(57)27-44(33)56)50(34-9-19-39(55)20-10-34)47(58)41(22-29-3-13-36(52)14-4-29)42(48(50)59)23-30-5-15-37(53)16-6-30/h1-20,25-27,51-57H,21-24H2
InChIKey
AUBZSMDAMFIBDR-UHFFFAOYSA-N
Compound name
2-[2,4-dihydroxy-5-[[6-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-2-oxopyran-3-yl]methyl]phenyl]-2-(4-hydroxyphenyl)-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

814.2414 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.24868 264.6
[M+Na]+ 837.23062 279.6
[M-H]- 813.23412 270.2
[M+NH4]+ 832.27522 271.7
[M+K]+ 853.20456 266.7
[M+H-H2O]+ 797.23866 247.8
[M+HCOO]- 859.23960 272.8
[M+CH3COO]- 873.25525 275.8
[M+Na-2H]- 835.21607 285.7
[M]+ 814.24085 298.0
[M]- 814.24195 298.0
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.