PubChemLite - Chembl541369 (C32H22N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5O)C7=CC=CC=C7)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C32H22N2O8/c1-13-19(35)11-18-23(26(13)36)30(40)25-24(27(18)37)29(39)22-17(31(25)42-2)9-8-14-10-15-12-33-34(16-6-4-3-5-7-16)32(41)21(15)28(38)20(14)22/h3-7,10-12,35-36,38-39H,8-9H2,1-2H3

InChIKey

UXLURNOJZSWULC-UHFFFAOYSA-N

Compound name

3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6-phenyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,17,24-trione

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]+	563.14491	238.0
[M+Na]+	585.12685	247.1
[M-H]-	561.13035	242.2
[M+NH4]+	580.17145	240.9
[M+K]+	601.10079	242.0
[M+H-H2O]+	545.13489	224.1
[M+HCOO]-	607.13583	241.8
[M+CH3COO]-	621.15148	242.2
[M+Na-2H]-	583.11230	238.4
[M]+	562.13708	241.2
[M]-	562.13818	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.14491

238.0

[M+Na]+

585.12685

247.1

[M-H]-

561.13035

242.2

[M+NH4]+

580.17145

240.9

[M+K]+

601.10079

242.0

[M+H-H2O]+

545.13489

224.1

[M+HCOO]-

607.13583

241.8

[M+CH3COO]-

621.15148

242.2

[M+Na-2H]-

583.11230

238.4

[M]+

562.13708

241.2

[M]-

562.13818

241.2

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

Chembl541369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe