PubChemLite - Schembl6704415 (C28H33ClN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H33ClN4O6/c29-20-3-1-18(2-4-20)11-31-28(37)24-16-33-15-22(13-30-12-21(35)17-34)39-25-10-19(9-23(26(25)33)27(24)36)14-32-5-7-38-8-6-32/h1-4,9-10,16,21-22,30,34-35H,5-8,11-15,17H2,(H,31,37)

InChIKey

DNSGDTQIPZWMDI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[(2,3-dihydroxypropylamino)methyl]-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]+	557.21614	231.2
[M+Na]+	579.19808	232.6
[M-H]-	555.20158	235.9
[M+NH4]+	574.24268	230.3
[M+K]+	595.17202	229.5
[M+H-H2O]+	539.20612	219.0
[M+HCOO]-	601.20706	233.3
[M+CH3COO]-	615.22271	234.2
[M+Na-2H]-	577.18353	231.4
[M]+	556.20831	232.7
[M]-	556.20941	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.21614

231.2

[M+Na]+

579.19808

232.6

[M-H]-

555.20158

235.9

[M+NH4]+

574.24268

230.3

[M+K]+

595.17202

229.5

[M+H-H2O]+

539.20612

219.0

[M+HCOO]-

601.20706

233.3

[M+CH3COO]-

615.22271

234.2

[M+Na-2H]-

577.18353

231.4

[M]+

556.20831

232.7

[M]-

556.20941

232.7

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

Schembl6704415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe