CID 366356

Miyabenol b

Structural Information

Molecular Formula
C56H40O12
SMILES
C1=CC(=CC=C1C2C(C3=C4C5C(OC6=C5C=C(C7C(OC8=CC(=CC(=C78)C9C4=C(C=C3O2)OC9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C56H40O12/c57-30-9-1-25(2-10-30)53-45(29-17-34(61)19-35(62)18-29)50-43(67-53)24-44-51-49(56(68-44)28-7-15-33(60)16-8-28)39-20-36(63)21-42-46(39)47(54(66-42)26-3-11-31(58)12-4-26)37-22-38-41(23-40(37)64)65-55(48(38)52(50)51)27-5-13-32(59)14-6-27/h1-24,45,47-49,53-64H
InChIKey
DMCGZENEXZAERS-UHFFFAOYSA-N
Compound name
4-(3,5-dihydroxyphenyl)-5,11,19,26-tetrakis(4-hydroxyphenyl)-6,10,18,25-tetraoxaoctacyclo[19.5.2.12,9.113,17.03,7.024,27.012,30.020,29]triaconta-2,7,9(30),13(29),14,16,21(28),22,24(27)-nonaene-15,22-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.25195 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.25923 287.4
[M+Na]+ 927.24117 300.5
[M-H]- 903.24467 293.1
[M+NH4]+ 922.28577 294.8
[M+K]+ 943.21511 302.3
[M+H-H2O]+ 887.24921 278.5
[M+HCOO]- 949.25015 295.1
[M+CH3COO]- 963.26580 297.2
[M+Na-2H]- 925.22662 296.7
[M]+ 904.25140 319.5
[M]- 904.25250 319.5
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.