PubChemLite - 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C20H23N5O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O

InChI

InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29)

InChIKey

HMLGSIZOMSVISS-UHFFFAOYSA-N

Compound name

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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]+	510.11116	218.4
[M+Na]+	532.09310	215.3
[M-H]-	508.09660	219.4
[M+NH4]+	527.13770	216.1
[M+K]+	548.06704	216.7
[M+H-H2O]+	492.10114	203.0
[M+HCOO]-	554.10208	220.9
[M+CH3COO]-	568.11773	247.2
[M+Na-2H]-	530.07855	213.7
[M]+	509.10333	229.6
[M]-	509.10443	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.11116

218.4

[M+Na]+

532.09310

215.3

[M-H]-

508.09660

219.4

[M+NH4]+

527.13770

216.1

[M+K]+

548.06704

216.7

[M+H-H2O]+

492.10114

203.0

[M+HCOO]-

554.10208

220.9

[M+CH3COO]-

568.11773

247.2

[M+Na-2H]-

530.07855

213.7

[M]+

509.10333

229.6

[M]-

509.10443

229.6

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

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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