Schembl17122856 (C16H17N5O7S2)

Structural Information

Molecular Formula

SMILES

CCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O

InChI

InChI=1S/C16H17N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h5,10,14H,2-4H2,1H3,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

InChIKey

NSOGSWYANYGKGH-QSWIMTSFSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethyl-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]+	456.064226	199.4
[M+Na]+	478.046168	197.2
[M-H]-	454.049674	199.5
[M+NH4]+	473.090773	198.5
[M+K]+	494.020108	198.3
[M+H-H2O]+	438.054210	183.8
[M+HCOO]-	500.055151	202.9
[M+CH3COO]-	514.070801	236.0
[M+Na-2H]-	476.031616	194.5
[M]+	455.05640142	209.1
[M]-	455.05749858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.064226

199.4

[M+Na]+

478.046168

197.2

[M-H]-

454.049674

199.5

[M+NH4]+

473.090773

198.5

[M+K]+

494.020108

198.3

[M+H-H2O]+

438.054210

183.8

[M+HCOO]-

500.055151

202.9

[M+CH3COO]-

514.070801

236.0

[M+Na-2H]-

476.031616

194.5

[M]+

455.05640142

209.1

[M]-

455.05749858

209.1

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

Schembl17122856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe