PubChemLite - Dtxsid10585252 (C25H30N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N

InChI

InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)

InChIKey

ZNHUFUZDUQRKBB-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide

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]+	447.25028	204.9
[M+Na]+	469.23222	203.4
[M-H]-	445.23572	210.4
[M+NH4]+	464.27682	211.6
[M+K]+	485.20616	200.5
[M+H-H2O]+	429.24026	194.1
[M+HCOO]-	491.24120	226.8
[M+CH3COO]-	505.25685	250.0
[M+Na-2H]-	467.21767	205.2
[M]+	446.24245	199.4
[M]-	446.24355	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.25028

204.9

[M+Na]+

469.23222

203.4

[M-H]-

445.23572

210.4

[M+NH4]+

464.27682

211.6

[M+K]+

485.20616

200.5

[M+H-H2O]+

429.24026

194.1

[M+HCOO]-

491.24120

226.8

[M+CH3COO]-

505.25685

250.0

[M+Na-2H]-

467.21767

205.2

[M]+

446.24245

199.4

[M]-

446.24355

199.4

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

Dtxsid10585252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe