Ono 3403 (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN(CC=C)C(=O)/C(=C/C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=N)N)/C

InChI

InChI=1S/C25H27N3O5/c1-4-14-28(16-22(29)32-5-2)24(30)17(3)15-18-6-8-20(9-7-18)25(31)33-21-12-10-19(11-13-21)23(26)27/h4,6-13,15H,1,5,14,16H2,2-3H3,(H3,26,27)/b17-15+

InChIKey

PTCNGRBWQCYOSG-BMRADRMJSA-N

Compound name

(4-carbamimidoylphenyl) 4-[(E)-3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]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]+	450.202346	210.9
[M+Na]+	472.184288	211.8
[M-H]-	448.187794	217.1
[M+NH4]+	467.228893	218.1
[M+K]+	488.158228	209.7
[M+H-H2O]+	432.192330	200.8
[M+HCOO]-	494.193271	231.6
[M+CH3COO]-	508.208921	243.0
[M+Na-2H]-	470.169736	205.8
[M]+	449.19452142	212.1
[M]-	449.19561858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.202346

210.9

[M+Na]+

472.184288

211.8

[M-H]-

448.187794

217.1

[M+NH4]+

467.228893

218.1

[M+K]+

488.158228

209.7

[M+H-H2O]+

432.192330

200.8

[M+HCOO]-

494.193271

231.6

[M+CH3COO]-

508.208921

243.0

[M+Na-2H]-

470.169736

205.8

[M]+

449.19452142

212.1

[M]-

449.19561858

212.1

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

Ono 3403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe