PubChemLite - 1260-35-1 (C22H24ClN5O7)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)N(CCC(=O)OC)CCC(=O)OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C22H24ClN5O7/c1-14(29)24-20-13-15(27(10-8-21(30)34-2)11-9-22(31)35-3)4-7-19(20)26-25-18-6-5-16(28(32)33)12-17(18)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)

InChIKey

FLXMHYAPIQKKCZ-UHFFFAOYSA-N

Compound name

methyl 3-[3-acetamido-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)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]+	506.14368	218.3
[M+Na]+	528.12562	220.2
[M-H]-	504.12912	228.0
[M+NH4]+	523.17022	224.9
[M+K]+	544.09956	216.0
[M+H-H2O]+	488.13366	212.5
[M+HCOO]-	550.13460	242.2
[M+CH3COO]-	564.15025	249.9
[M+Na-2H]-	526.11107	219.7
[M]+	505.13585	226.3
[M]-	505.13695	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.14368

218.3

[M+Na]+

528.12562

220.2

[M-H]-

504.12912

228.0

[M+NH4]+

523.17022

224.9

[M+K]+

544.09956

216.0

[M+H-H2O]+

488.13366

212.5

[M+HCOO]-

550.13460

242.2

[M+CH3COO]-

564.15025

249.9

[M+Na-2H]-

526.11107

219.7

[M]+

505.13585

226.3

[M]-

505.13695

226.3

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

1260-35-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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