PubChemLite - Sepimostat (C21H19N5O2)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)NC2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)C=C(C=C4)C(=N)N

InChI

InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)

InChIKey

QMRJOIUGPCVZPH-UHFFFAOYSA-N

Compound name

(6-carbamimidoylnaphthalen-2-yl) 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate

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]+	374.16115	184.0
[M+Na]+	396.14309	188.4
[M-H]-	372.14659	190.4
[M+NH4]+	391.18769	193.5
[M+K]+	412.11703	182.1
[M+H-H2O]+	356.15113	173.7
[M+HCOO]-	418.15207	203.6
[M+CH3COO]-	432.16772	192.2
[M+Na-2H]-	394.12854	187.0
[M]+	373.15332	178.8
[M]-	373.15442	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.16115

184.0

[M+Na]+

396.14309

188.4

[M-H]-

372.14659

190.4

[M+NH4]+

391.18769

193.5

[M+K]+

412.11703

182.1

[M+H-H2O]+

356.15113

173.7

[M+HCOO]-

418.15207

203.6

[M+CH3COO]-

432.16772

192.2

[M+Na-2H]-

394.12854

187.0

[M]+

373.15332

178.8

[M]-

373.15442

178.8

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

Sepimostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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