CID 495605

Nsc 661748

Structural Information

Molecular Formula
C56H42O12
SMILES
C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
InChI
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H
InChIKey
YQQUILZPDYJDQJ-UHFFFAOYSA-N
Compound name
8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

906.26764 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.27492 273.3
[M+Na]+ 929.25686 274.4
[M-H]- 905.26036 271.1
[M+NH4]+ 924.30146 273.4
[M+K]+ 945.23080 257.9
[M+H-H2O]+ 889.26490 258.3
[M+HCOO]- 951.26584 274.3
[M+CH3COO]- 965.28149 276.6
[M+Na-2H]- 927.24231 281.7
[M]+ 906.26709 294.5
[M]- 906.26819 294.5
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

patents stripe