PubChemLite - Chembl44137 (C28H25N3O7)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=CC=CC=C6N5C7C(C(C(C(O7)CO)OC)O)O

InChI

InChI=1S/C28H25N3O7/c1-30-26(35)19-17-12-7-3-5-9-14(12)29-21(17)22-18(20(19)27(30)36)13-8-4-6-10-15(13)31(22)28-24(34)23(33)25(37-2)16(11-32)38-28/h3-10,16,23-25,28-29,32-34H,11H2,1-2H3

InChIKey

DCJDTHHXEQWNBO-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

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]+	516.17653	219.7
[M+Na]+	538.15847	230.6
[M-H]-	514.16197	226.3
[M+NH4]+	533.20307	228.8
[M+K]+	554.13241	225.3
[M+H-H2O]+	498.16651	213.8
[M+HCOO]-	560.16745	228.0
[M+CH3COO]-	574.18310	227.2
[M+Na-2H]-	536.14392	215.1
[M]+	515.16870	226.7
[M]-	515.16980	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17653

219.7

[M+Na]+

538.15847

230.6

[M-H]-

514.16197

226.3

[M+NH4]+

533.20307

228.8

[M+K]+

554.13241

225.3

[M+H-H2O]+

498.16651

213.8

[M+HCOO]-

560.16745

228.0

[M+CH3COO]-

574.18310

227.2

[M+Na-2H]-

536.14392

215.1

[M]+

515.16870

226.7

[M]-

515.16980

226.7

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

Chembl44137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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