PubChemLite - Chembl181482 (C20H14Cl3N5O8P2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1(C(C(=O)N1N(C2=C(C=CC3=C(P=C(N32)C(=O)O)P(Cl)Cl)O)[N+](=O)[O-])Cl)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C20H14Cl3N5O8P2/c1-9(29)20(19(34)24-10-5-3-2-4-6-10)13(21)15(31)26(20)27(28(35)36)14-12(30)8-7-11-18(38(22)23)37-16(17(32)33)25(11)14/h2-8,13,30H,1H3,(H,24,34)(H,32,33)

InChIKey

PLVXEXYQLVZZHA-UHFFFAOYSA-N

Compound name

5-[[2-acetyl-3-chloro-4-oxo-2-(phenylcarbamoyl)azetidin-1-yl]-nitroamino]-1-dichlorophosphanyl-6-hydroxy-[1,3]azaphospholo[1,5-a]pyridine-3-carboxylic 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]+	619.94558	205.0
[M+Na]+	641.92752	206.2
[M-H]-	617.93102	209.1
[M+NH4]+	636.97212	203.1
[M+K]+	657.90146	205.6
[M+H-H2O]+	601.93556	194.2
[M+HCOO]-	663.93650	217.6
[M+CH3COO]-	677.95215	254.4
[M+Na-2H]-	639.91297	202.7
[M]+	618.93775	218.4
[M]-	618.93885	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.94558

205.0

[M+Na]+

641.92752

206.2

[M-H]-

617.93102

209.1

[M+NH4]+

636.97212

203.1

[M+K]+

657.90146

205.6

[M+H-H2O]+

601.93556

194.2

[M+HCOO]-

663.93650

217.6

[M+CH3COO]-

677.95215

254.4

[M+Na-2H]-

639.91297

202.7

[M]+

618.93775

218.4

[M]-

618.93885

218.4

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

Chembl181482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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