CID 495605

Nsc 661748

Structural Information

Molecular Formula
C56H42O12
SMILES
C1=CC(=CC=C1C2C3C(C(C4=C(C=C(C=C4O)O)C5C(OC6=CC(=CC3=C56)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C1C(C(OC1=CC(=C9)O)C1=CC=C(C=C1)O)C1=C2C(=CC(=C1)O)O)O
InChI
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-50-40(20-36(64)24-44(50)68-55(53)27-5-13-31(59)14-6-27)52-46(26-3-11-30(58)12-4-26)48-38(18-34(62)22-42(48)66)54-49-39(51(45)52)19-35(63)23-43(49)67-56(54)28-7-15-32(60)16-8-28/h1-24,45-46,51-66H
InChIKey
KXQWNDQYZPWZPI-UHFFFAOYSA-N
Compound name
3,11,19,27-tetrakis(4-hydroxyphenyl)-12,28-dioxaoctacyclo[24.6.1.110,13.02,18.04,9.020,25.029,33.017,34]tetratriaconta-1(33),4(9),5,7,13,15,17(34),20(25),21,23,29,31-dodecaene-5,7,15,21,23,31-hexol
Related CIDs

2D Structure

compound 2d structure
1
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 301.7
[M+Na]+ 929.25686 302.2
[M-H]- 905.26036 301.9
[M+NH4]+ 924.30146 302.0
[M+K]+ 945.23080 302.2
[M+H-H2O]+ 889.26490 301.5
[M+HCOO]- 951.26584 302.2
[M+CH3COO]- 965.28149 302.5
[M+Na-2H]- 927.24231 303.1
[M]+ 906.26709 303.0
[M]- 906.26819 303.0
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

patents stripe