PubChemLite - 71048-88-9 (C16H17N5O8S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)S(=O)C1)C(=O)O

InChI

InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1

InChIKey

MMQXRUYUBYWTDP-LNXFEASCSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5lambda4-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]+	472.05913	202.3
[M+Na]+	494.04107	200.9
[M-H]-	470.04457	204.0
[M+NH4]+	489.08567	201.5
[M+K]+	510.01501	202.9
[M+H-H2O]+	454.04911	186.8
[M+HCOO]-	516.05005	207.4
[M+CH3COO]-	530.06570	240.3
[M+Na-2H]-	492.02652	197.6
[M]+	471.05130	214.5
[M]-	471.05240	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.05913

202.3

[M+Na]+

494.04107

200.9

[M-H]-

470.04457

204.0

[M+NH4]+

489.08567

201.5

[M+K]+

510.01501

202.9

[M+H-H2O]+

454.04911

186.8

[M+HCOO]-

516.05005

207.4

[M+CH3COO]-

530.06570

240.3

[M+Na-2H]-

492.02652

197.6

[M]+

471.05130

214.5

[M]-

471.05240

214.5

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

71048-88-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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