CID 494893

Nsc634723

Structural Information

Molecular Formula
C56H40O12
SMILES
C1=CC(=CC=C1C2C3C(=O)C=C4C5C(OC6=CC(=CC(=C56)C7C(C4(C2C8=C7C(=CC9=C8C(C(O9)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)C3=O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O
InChI
InChI=1S/C56H40O12/c57-29-9-1-24(2-10-29)42-48-38(64)22-37-46-44-36(20-35(63)21-40(44)67-54(46)27-7-15-32(60)16-8-27)45-47-39(65)23-41-49(50(47)52(42)56(37,55(48)66)51(45)25-3-11-30(58)12-4-25)43(28-17-33(61)19-34(62)18-28)53(68-41)26-5-13-31(59)14-6-26/h1-23,42-43,45-46,48,51-54,57-63,65H
InChIKey
QENCSSQOFHZZCZ-UHFFFAOYSA-N
Compound name
22-(3,5-dihydroxyphenyl)-12,17-dihydroxy-8,21,26,27-tetrakis(4-hydroxyphenyl)-9,20-dioxaoctacyclo[13.10.1.13,25.17,10.01,6.016,24.019,23.014,28]octacosa-5,10,12,14(28),16(24),17,19(23)-heptaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

904.25195 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.25923 284.1
[M+Na]+ 927.24117 290.4
[M-H]- 903.24467 285.3
[M+NH4]+ 922.28577 287.4
[M+K]+ 943.21511 283.1
[M+H-H2O]+ 887.24921 272.2
[M+HCOO]- 949.25015 288.1
[M+CH3COO]- 963.26580 290.3
[M+Na-2H]- 925.22662 292.2
[M]+ 904.25140 309.9
[M]- 904.25250 309.9
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