PubChemLite - [2-(dioxo[?]yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-4-yl] formate (C28H22N2O9)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1OC=O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)OC5=O)CO

InChI

InChI=1S/C28H22N2O9/c1-36-24-16(10-31)38-26(23(33)25(24)37-11-32)30-15-9-5-3-7-13(15)18-20-19(27(34)39-28(20)35)17-12-6-2-4-8-14(12)29-21(17)22(18)30/h2-9,11,16,23-26,29,31,33H,10H2,1H3

InChIKey

QFFFJGCDBNZSHF-UHFFFAOYSA-N

Compound name

[2-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl] formate

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]+	531.13978	216.3
[M+Na]+	553.12172	226.7
[M-H]-	529.12522	225.6
[M+NH4]+	548.16632	224.9
[M+K]+	569.09566	224.3
[M+H-H2O]+	513.12976	211.1
[M+HCOO]-	575.13070	226.8
[M+CH3COO]-	589.14635	224.8
[M+Na-2H]-	551.10717	214.0
[M]+	530.13195	226.6
[M]-	530.13305	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.13978

216.3

[M+Na]+

553.12172

226.7

[M-H]-

529.12522

225.6

[M+NH4]+

548.16632

224.9

[M+K]+

569.09566

224.3

[M+H-H2O]+

513.12976

211.1

[M+HCOO]-

575.13070

226.8

[M+CH3COO]-

589.14635

224.8

[M+Na-2H]-

551.10717

214.0

[M]+

530.13195

226.6

[M]-

530.13305

226.6

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

[2-(dioxo[?]yl)-3-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-4-yl] formate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe