PubChemLite - 82219-81-6 (C16H15N7O5S4)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O

InChI

InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1

InChIKey

CXHKZHZLDMQGFF-ZSDSSEDPSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-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]+	514.00908	198.0
[M+Na]+	535.99102	198.3
[M+NH4]+	531.03562	197.7
[M+K]+	551.96496	195.7
[M-H]-	511.99452	196.6
[M+Na-2H]-	533.97647	197.0
[M]+	513.00125	197.4
[M]-	513.00235	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.00908

198.0

[M+Na]+

535.99102

198.3

[M+NH4]+

531.03562

197.7

[M+K]+

551.96496

195.7

[M-H]-

511.99452

196.6

[M+Na-2H]-

533.97647

197.0

[M]+

513.00125

197.4

[M]-

513.00235

197.4

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

82219-81-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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