1428362-10-0 (C27H26N6O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C#N)C

InChI

InChI=1S/C27H26N6O3/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21/h4-12,14,16,30H,3,13,15,18H2,1-2H3

InChIKey

OZBOESGNDSVMDK-UHFFFAOYSA-N

Compound name

ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

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]+	483.213906	220.1
[M+Na]+	505.195848	226.8
[M-H]-	481.199354	224.3
[M+NH4]+	500.240453	223.8
[M+K]+	521.169788	219.4
[M+H-H2O]+	465.203890	200.3
[M+HCOO]-	527.204831	235.7
[M+CH3COO]-	541.220481	251.0
[M+Na-2H]-	503.181296	219.4
[M]+	482.20608142	218.9
[M]-	482.20717858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.213906

220.1

[M+Na]+

505.195848

226.8

[M-H]-

481.199354

224.3

[M+NH4]+

500.240453

223.8

[M+K]+

521.169788

219.4

[M+H-H2O]+

465.203890

200.3

[M+HCOO]-

527.204831

235.7

[M+CH3COO]-

541.220481

251.0

[M+Na-2H]-

503.181296

219.4

[M]+

482.20608142

218.9

[M]-

482.20717858

218.9

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

1428362-10-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe