CID 22297174

1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

Structural Information

Molecular Formula
C38H22O8
SMILES
C1=CC(=C2C3=C1C=CC4=C3C5C6C7=C(C=CC8=C7C(=C(C=C8)C9=CC=C(C=C9)O)C(=O)C6(O4)O)OC5(C2=O)O)C1=CC=C(C=C1)O
InChI
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H
InChIKey
MQHLUOTXEDJGPU-UHFFFAOYSA-N
Compound name
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1315 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.13878 233.8
[M+Na]+ 629.12072 238.7
[M-H]- 605.12422 240.0
[M+NH4]+ 624.16532 239.6
[M+K]+ 645.09466 237.6
[M+H-H2O]+ 589.12876 212.7
[M+HCOO]- 651.12970 230.5
[M+CH3COO]- 665.14535 236.3
[M+Na-2H]- 627.10617 239.2
[M]+ 606.13095 237.9
[M]- 606.13205 237.9
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

No patent data available for this compound.