PubChemLite - Einecs 265-985-3 (C24H29N5O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCN(CCC(=O)OCC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C

InChI

InChI=1S/C24H29N5O7/c1-4-35-23(31)12-14-28(15-13-24(32)36-5-2)20-10-11-21(22(16-20)25-17(3)30)27-26-18-6-8-19(9-7-18)29(33)34/h6-11,16H,4-5,12-15H2,1-3H3,(H,25,30)

InChIKey

KJVPJFKGDOKNJC-UHFFFAOYSA-N

Compound name

ethyl 3-[3-acetamido-N-(3-ethoxy-3-oxopropyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate

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]+	500.21398	218.6
[M+Na]+	522.19592	218.2
[M-H]-	498.19942	227.7
[M+NH4]+	517.24052	240.7
[M+K]+	538.16986	214.9
[M+H-H2O]+	482.20396	210.9
[M+HCOO]-	544.20490	241.5
[M+CH3COO]-	558.22055	251.1
[M+Na-2H]-	520.18137	220.3
[M]+	499.20615	224.2
[M]-	499.20725	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.21398

218.6

[M+Na]+

522.19592

218.2

[M-H]-

498.19942

227.7

[M+NH4]+

517.24052

240.7

[M+K]+

538.16986

214.9

[M+H-H2O]+

482.20396

210.9

[M+HCOO]-

544.20490

241.5

[M+CH3COO]-

558.22055

251.1

[M+Na-2H]-

520.18137

220.3

[M]+

499.20615

224.2

[M]-

499.20725

224.2

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

Einecs 265-985-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe