PubChemLite - Chembl335373 (C27H23N3O8)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)O)CO

InChI

InChI=1S/C27H23N3O8/c1-37-24-15(10-31)38-27(23(33)22(24)32)29-14-9-5-3-7-12(14)17-19-18(25(34)30(36)26(19)35)16-11-6-2-4-8-13(11)28-20(16)21(17)29/h2-9,15,22-24,27-28,31-33,36H,10H2,1H3

InChIKey

MPHLAINIAOGXQY-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-hydroxy-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]+	518.15578	216.1
[M+Na]+	540.13772	226.5
[M-H]-	516.14122	221.8
[M+NH4]+	535.18232	224.4
[M+K]+	556.11166	222.0
[M+H-H2O]+	500.14576	210.8
[M+HCOO]-	562.14670	223.5
[M+CH3COO]-	576.16235	223.3
[M+Na-2H]-	538.12317	212.5
[M]+	517.14795	222.8
[M]-	517.14905	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.15578

216.1

[M+Na]+

540.13772

226.5

[M-H]-

516.14122

221.8

[M+NH4]+

535.18232

224.4

[M+K]+

556.11166

222.0

[M+H-H2O]+

500.14576

210.8

[M+HCOO]-

562.14670

223.5

[M+CH3COO]-

576.16235

223.3

[M+Na-2H]-

538.12317

212.5

[M]+

517.14795

222.8

[M]-

517.14905

222.8

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

Chembl335373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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