PubChemLite - Schembl6695753 (C26H28ClN3O6)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)(CO)CO

InChI

InChI=1S/C26H28ClN3O6/c27-19-3-1-17(2-4-19)11-28-25(34)21-13-30-14-26(15-31,16-32)36-22-10-18(9-20(23(22)30)24(21)33)12-29-5-7-35-8-6-29/h1-4,9-10,13,31-32H,5-8,11-12,14-16H2,(H,28,34)

InChIKey

WNPCKNFWJZFAKS-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3,3-bis(hydroxymethyl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

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]+	514.17398	221.2
[M+Na]+	536.15592	226.0
[M-H]-	512.15942	226.6
[M+NH4]+	531.20052	224.5
[M+K]+	552.12986	222.6
[M+H-H2O]+	496.16396	209.1
[M+HCOO]-	558.16490	223.8
[M+CH3COO]-	572.18055	226.1
[M+Na-2H]-	534.14137	223.4
[M]+	513.16615	223.5
[M]-	513.16725	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.17398

221.2

[M+Na]+

536.15592

226.0

[M-H]-

512.15942

226.6

[M+NH4]+

531.20052

224.5

[M+K]+

552.12986

222.6

[M+H-H2O]+

496.16396

209.1

[M+HCOO]-

558.16490

223.8

[M+CH3COO]-

572.18055

226.1

[M+Na-2H]-

534.14137

223.4

[M]+

513.16615

223.5

[M]-

513.16725

223.5

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

Schembl6695753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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