PubChemLite - Chembl423263 (C18H25N5O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)

InChIKey

HRBPBWKDJGGGCX-UHFFFAOYSA-N

Compound name

5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoic acid

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]+	408.17000	191.1
[M+Na]+	430.15194	192.8
[M-H]-	406.15544	194.4
[M+NH4]+	425.19654	200.9
[M+K]+	446.12588	190.9
[M+H-H2O]+	390.15998	182.3
[M+HCOO]-	452.16092	207.8
[M+CH3COO]-	466.17657	237.9
[M+Na-2H]-	428.13739	192.9
[M]+	407.16217	191.7
[M]-	407.16327	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17000

191.1

[M+Na]+

430.15194

192.8

[M-H]-

406.15544

194.4

[M+NH4]+

425.19654

200.9

[M+K]+

446.12588

190.9

[M+H-H2O]+

390.15998

182.3

[M+HCOO]-

452.16092

207.8

[M+CH3COO]-

466.17657

237.9

[M+Na-2H]-

428.13739

192.9

[M]+

407.16217

191.7

[M]-

407.16327

191.7

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

Chembl423263

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe