PubChemLite - Schembl6707944 (C26H26ClN5O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)C(=O)C(=CN4C(=C3)CNC(=O)N)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H26ClN5O4/c27-19-3-1-16(2-4-19)12-29-25(34)22-15-32-20(13-30-26(28)35)11-18-9-17(10-21(23(18)32)24(22)33)14-31-5-7-36-8-6-31/h1-4,9-11,15H,5-8,12-14H2,(H,29,34)(H3,28,30,35)

InChIKey

FVNFDYWENRGVNE-UHFFFAOYSA-N

Compound name

2-[(carbamoylamino)methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-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]+	508.17461	220.4
[M+Na]+	530.15655	226.2
[M-H]-	506.16005	228.6
[M+NH4]+	525.20115	226.1
[M+K]+	546.13049	220.8
[M+H-H2O]+	490.16459	209.5
[M+HCOO]-	552.16553	232.5
[M+CH3COO]-	566.18118	226.9
[M+Na-2H]-	528.14200	221.1
[M]+	507.16678	224.1
[M]-	507.16788	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17461

220.4

[M+Na]+

530.15655

226.2

[M-H]-

506.16005

228.6

[M+NH4]+

525.20115

226.1

[M+K]+

546.13049

220.8

[M+H-H2O]+

490.16459

209.5

[M+HCOO]-

552.16553

232.5

[M+CH3COO]-

566.18118

226.9

[M+Na-2H]-

528.14200

221.1

[M]+

507.16678

224.1

[M]-

507.16788

224.1

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

Schembl6707944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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