PubChemLite - Dm-nitrophen (C18H23N3O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C(=C1)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)[N+](=O)[O-])OC

InChI

InChI=1S/C18H23N3O12/c1-32-13-3-10(11(21(30)31)4-14(13)33-2)12(20(8-17(26)27)9-18(28)29)5-19(6-15(22)23)7-16(24)25/h3-4,12H,5-9H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)

InChIKey

FKXGYESXGMKAKC-UHFFFAOYSA-N

Compound name

2-[[2-[bis(carboxymethyl)amino]-2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

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]+	474.13545	206.1
[M+Na]+	496.11739	215.2
[M-H]-	472.12089	218.1
[M+NH4]+	491.16199	218.1
[M+K]+	512.09133	208.3
[M+H-H2O]+	456.12543	201.0
[M+HCOO]-	518.12637	205.0
[M+CH3COO]-	532.14202	232.0
[M+Na-2H]-	494.10284	198.7
[M]+	473.12762	197.8
[M]-	473.12872	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.13545

206.1

[M+Na]+

496.11739

215.2

[M-H]-

472.12089

218.1

[M+NH4]+

491.16199

218.1

[M+K]+

512.09133

208.3

[M+H-H2O]+

456.12543

201.0

[M+HCOO]-

518.12637

205.0

[M+CH3COO]-

532.14202

232.0

[M+Na-2H]-

494.10284

198.7

[M]+

473.12762

197.8

[M]-

473.12872

197.8

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

Dm-nitrophen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe