PubChemLite - Chembl4303798 (C19H18N9O5S2)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)O

InChI

InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p+1/b24-11-/t12-,17-/m1/s1

InChIKey

QDUIJCOKQCCXQY-WHJQOFBOSA-O

Compound name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-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]+	517.09448	205.0
[M+Na]+	539.07642	207.4
[M-H]-	515.07992	208.6
[M+NH4]+	534.12102	201.2
[M+K]+	555.05036	201.8
[M+H-H2O]+	499.08446	192.6
[M+HCOO]-	561.08540	209.2
[M+CH3COO]-	575.10105	239.4
[M+Na-2H]-	537.06187	206.8
[M]+	516.08665	215.6
[M]-	516.08775	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.09448

205.0

[M+Na]+

539.07642

207.4

[M-H]-

515.07992

208.6

[M+NH4]+

534.12102

201.2

[M+K]+

555.05036

201.8

[M+H-H2O]+

499.08446

192.6

[M+HCOO]-

561.08540

209.2

[M+CH3COO]-

575.10105

239.4

[M+Na-2H]-

537.06187

206.8

[M]+

516.08665

215.6

[M]-

516.08775

215.6

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

Chembl4303798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe