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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.