PubChemLite - Benzamide, n-((1s)-4-((aminoiminomethyl)amino)-1-(((4-methoxy-2-naphthalenyl)amino)carbonyl)butyl)-, monohydrochloride (C24H27N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C24H27N5O3/c1-32-21-15-18(14-17-10-5-6-11-19(17)21)28-23(31)20(12-7-13-27-24(25)26)29-22(30)16-8-3-2-4-9-16/h2-6,8-11,14-15,20H,7,12-13H2,1H3,(H,28,31)(H,29,30)(H4,25,26,27)/t20-/m0/s1

InChIKey

YXDSWEZHWDTWLL-FQEVSTJZSA-N

Compound name

N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]benzamide

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]+	434.21868	202.6
[M+Na]+	456.20062	203.3
[M-H]-	432.20412	209.1
[M+NH4]+	451.24522	210.7
[M+K]+	472.17456	200.5
[M+H-H2O]+	416.20866	191.9
[M+HCOO]-	478.20960	225.6
[M+CH3COO]-	492.22525	244.8
[M+Na-2H]-	454.18607	204.0
[M]+	433.21085	200.5
[M]-	433.21195	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.21868

202.6

[M+Na]+

456.20062

203.3

[M-H]-

432.20412

209.1

[M+NH4]+

451.24522

210.7

[M+K]+

472.17456

200.5

[M+H-H2O]+

416.20866

191.9

[M+HCOO]-

478.20960

225.6

[M+CH3COO]-

492.22525

244.8

[M+Na-2H]-

454.18607

204.0

[M]+

433.21085

200.5

[M]-

433.21195

200.5

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

Benzamide, n-((1s)-4-((aminoiminomethyl)amino)-1-(((4-methoxy-2-naphthalenyl)amino)carbonyl)butyl)-, monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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