Schembl10764737 (C15H18N6O7S3)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC(=O)O)OC)SC2)C(=O)O

InChI

InChI=1S/C15H18N6O7S3/c1-20-14(17-18-19-20)31-4-7-3-30-13-15(28-2,12(27)21(13)10(7)11(25)26)16-8(22)5-29-6-9(23)24/h13H,3-6H2,1-2H3,(H,16,22)(H,23,24)(H,25,26)/t13-,15+/m1/s1

InChIKey

KKCNTTZQTXROEH-HIFRSBDPSA-N

Compound name

(6R,7S)-7-[[2-(carboxymethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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]+	491.047196	194.3
[M+Na]+	513.029138	194.3
[M-H]-	489.032644	189.3
[M+NH4]+	508.073743	191.1
[M+K]+	529.003078	192.9
[M+H-H2O]+	473.037180	182.2
[M+HCOO]-	535.038121	188.5
[M+CH3COO]-	549.053771	232.6
[M+Na-2H]-	511.014586	192.6
[M]+	490.03937142	206.6
[M]-	490.04046858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.047196

194.3

[M+Na]+

513.029138

194.3

[M-H]-

489.032644

189.3

[M+NH4]+

508.073743

191.1

[M+K]+

529.003078

192.9

[M+H-H2O]+

473.037180

182.2

[M+HCOO]-

535.038121

188.5

[M+CH3COO]-

549.053771

232.6

[M+Na-2H]-

511.014586

192.6

[M]+

490.03937142

206.6

[M]-

490.04046858

206.6

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

Schembl10764737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe