PubChemLite - Schembl2721242 (C42H30O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O

InChI

InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H

InChIKey

KUTVNHOAKHJJFL-UHFFFAOYSA-N

Compound name

3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	679.19624	283.0
[M+Na]+	701.17818	283.9
[M+NH4]+	696.22278	283.7
[M+K]+	717.15212	286.5
[M-H]-	677.18168	283.0
[M+Na-2H]-	699.16363	286.4
[M]+	678.18841	283.1
[M]-	678.18951	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.19624

283.0

[M+Na]+

701.17818

283.9

[M+NH4]+

696.22278

283.7

[M+K]+

717.15212

286.5

[M-H]-

677.18168

283.0

[M+Na-2H]-

699.16363

286.4

[M]+

678.18841

283.1

[M]-

678.18951

283.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2721242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe