PubChemLite - Schembl6698504 (C29H35ClN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H35ClN4O6/c30-22-3-1-20(2-4-22)15-31-29(38)25-19-34-18-23(17-32(5-9-35)6-10-36)40-26-14-21(13-24(27(26)34)28(25)37)16-33-7-11-39-12-8-33/h1-4,13-14,19,23,35-36H,5-12,15-18H2,(H,31,38)

InChIKey

RHLNJOSUFOYQBH-UHFFFAOYSA-N

Compound name

3-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)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]+	571.23178	236.3
[M+Na]+	593.21372	237.6
[M-H]-	569.21722	241.9
[M+NH4]+	588.25832	235.4
[M+K]+	609.18766	234.8
[M+H-H2O]+	553.22176	223.4
[M+HCOO]-	615.22270	239.4
[M+CH3COO]-	629.23835	258.7
[M+Na-2H]-	591.19917	236.1
[M]+	570.22395	239.6
[M]-	570.22505	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.23178

236.3

[M+Na]+

593.21372

237.6

[M-H]-

569.21722

241.9

[M+NH4]+

588.25832

235.4

[M+K]+

609.18766

234.8

[M+H-H2O]+

553.22176

223.4

[M+HCOO]-

615.22270

239.4

[M+CH3COO]-

629.23835

258.7

[M+Na-2H]-

591.19917

236.1

[M]+

570.22395

239.6

[M]-

570.22505

239.6

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

Schembl6698504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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