PubChemLite - 173357-17-0 (C18H23N7O10)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(N1CCOC(=O)CN(CC(=O)O)CC(=O)OCCN2C(=NC=C2[N+](=O)[O-])C)[N+](=O)[O-]

InChI

InChI=1S/C18H23N7O10/c1-12-19-7-14(24(30)31)22(12)3-5-34-17(28)10-21(9-16(26)27)11-18(29)35-6-4-23-13(2)20-8-15(23)25(32)33/h7-8H,3-6,9-11H2,1-2H3,(H,26,27)

InChIKey

AWSWJRUMDBPELJ-UHFFFAOYSA-N

Compound name

2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]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]+	498.15791	211.8
[M+Na]+	520.13985	230.1
[M-H]-	496.14335	222.3
[M+NH4]+	515.18445	228.1
[M+K]+	536.11379	217.7
[M+H-H2O]+	480.14789	204.2
[M+HCOO]-	542.14883	224.3
[M+CH3COO]-	556.16448	226.8
[M+Na-2H]-	518.12530	206.5
[M]+	497.15008	206.0
[M]-	497.15118	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.15791

211.8

[M+Na]+

520.13985

230.1

[M-H]-

496.14335

222.3

[M+NH4]+

515.18445

228.1

[M+K]+

536.11379

217.7

[M+H-H2O]+

480.14789

204.2

[M+HCOO]-

542.14883

224.3

[M+CH3COO]-

556.16448

226.8

[M+Na-2H]-

518.12530

206.5

[M]+

497.15008

206.0

[M]-

497.15118

206.0

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

173357-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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