Ns00117919 (C23H28ClN5O4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C\C3=CC=C(O3)C4=CC=C(C=C4)Cl)[O-]

InChI

InChI=1S/C23H28ClN5O4/c1-29(32)14-12-26(13-15-29)10-2-3-11-27-22(30)17-28(23(27)31)25-16-20-8-9-21(33-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16-

InChIKey

MPNDCLYKZVILKH-XYGWBWBKSA-N

Compound name

1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)butyl]imidazolidine-2,4-dione

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]+	474.190256	215.3
[M+Na]+	496.172198	219.6
[M-H]-	472.175704	222.6
[M+NH4]+	491.216803	221.3
[M+K]+	512.146138	209.3
[M+H-H2O]+	456.180240	207.7
[M+HCOO]-	518.181181	224.6
[M+CH3COO]-	532.196831	225.9
[M+Na-2H]-	494.157646	212.8
[M]+	473.18243142	213.3
[M]-	473.18352858	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.190256

215.3

[M+Na]+

496.172198

219.6

[M-H]-

472.175704

222.6

[M+NH4]+

491.216803

221.3

[M+K]+

512.146138

209.3

[M+H-H2O]+

456.180240

207.7

[M+HCOO]-

518.181181

224.6

[M+CH3COO]-

532.196831

225.9

[M+Na-2H]-

494.157646

212.8

[M]+

473.18243142

213.3

[M]-

473.18352858

213.3

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

Ns00117919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe