PubChemLite - Nsc630368 (C27H34N4O4)

Structural Information

Molecular Formula

SMILES

CCC/C(=N\NC(=O)C(=O)N)/C(CC)C(=O)CCC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2

InChI

InChI=1S/C27H34N4O4/c1-3-11-23(29-30-27(35)26(28)34)22(4-2)24(32)16-17-25(33)31(18-20-12-7-5-8-13-20)19-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3,(H2,28,34)(H,30,35)/b29-23+

InChIKey

TXLBRGLHDVCRNH-BYNJWEBRSA-N

Compound name

N'-[(E)-[9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]oxamide

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]+	479.26528	222.2
[M+Na]+	501.24722	219.6
[M-H]-	477.25072	228.5
[M+NH4]+	496.29182	228.0
[M+K]+	517.22116	218.5
[M+H-H2O]+	461.25526	210.8
[M+HCOO]-	523.25620	243.3
[M+CH3COO]-	537.27185	252.9
[M+Na-2H]-	499.23267	217.2
[M]+	478.25745	223.1
[M]-	478.25855	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.26528

222.2

[M+Na]+

501.24722

219.6

[M-H]-

477.25072

228.5

[M+NH4]+

496.29182

228.0

[M+K]+

517.22116

218.5

[M+H-H2O]+

461.25526

210.8

[M+HCOO]-

523.25620

243.3

[M+CH3COO]-

537.27185

252.9

[M+Na-2H]-

499.23267

217.2

[M]+

478.25745

223.1

[M]-

478.25855

223.1

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

Nsc630368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe