PubChemLite - Chembl360923 (C21H16BrCl3N4O7P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16BrCl3N4O7P2/c1-2-36-20(33)21(14(31)10-22)15(23)17(32)27(21)28(29(34)35)16-13(30)9-8-12-19(38(24)25)37-18(26(12)16)11-6-4-3-5-7-11/h3-9,15,30H,2,10H2,1H3

InChIKey

BCGBBBROOVRFLZ-UHFFFAOYSA-N

Compound name

ethyl 2-(2-bromoacetyl)-3-chloro-1-[(1-dichlorophosphanyl-6-hydroxy-3-phenyl-[1,3]azaphospholo[1,5-a]pyridin-5-yl)-nitroamino]-4-oxoazetidine-2-carboxylate

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]+	682.88158	215.5
[M+Na]+	704.86352	221.4
[M-H]-	680.86702	222.6
[M+NH4]+	699.90812	217.0
[M+K]+	720.83746	211.8
[M+H-H2O]+	664.87156	209.6
[M+HCOO]-	726.87250	226.3
[M+CH3COO]-	740.88815	256.6
[M+Na-2H]-	702.84897	213.4
[M]+	681.87375	247.4
[M]-	681.87485	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.88158

215.5

[M+Na]+

704.86352

221.4

[M-H]-

680.86702

222.6

[M+NH4]+

699.90812

217.0

[M+K]+

720.83746

211.8

[M+H-H2O]+

664.87156

209.6

[M+HCOO]-

726.87250

226.3

[M+CH3COO]-

740.88815

256.6

[M+Na-2H]-

702.84897

213.4

[M]+

681.87375

247.4

[M]-

681.87485

247.4

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

Chembl360923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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