PubChemLite - Ec 403-690-5 (C14H15N3O5S3)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O)CC(=O)O

InChI

InChI=1S/C14H15N3O5S3/c1-5-7(2-8(18)19)25-14(16-5)24-4-6-3-23-12-9(15)11(20)17(12)10(6)13(21)22/h9,12H,2-4,15H2,1H3,(H,18,19)(H,21,22)/t9-,12-/m1/s1

InChIKey

ZVSNBXDHZADFDJ-BXKDBHETSA-N

Compound name

(6R,7R)-7-amino-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-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]+	402.02468	179.4
[M+Na]+	424.00662	181.1
[M-H]-	400.01012	178.0
[M+NH4]+	419.05122	181.7
[M+K]+	439.98056	178.0
[M+H-H2O]+	384.01466	166.5
[M+HCOO]-	446.01560	176.6
[M+CH3COO]-	460.03125	219.8
[M+Na-2H]-	421.99207	174.2
[M]+	401.01685	188.2
[M]-	401.01795	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.02468

179.4

[M+Na]+

424.00662

181.1

[M-H]-

400.01012

178.0

[M+NH4]+

419.05122

181.7

[M+K]+

439.98056

178.0

[M+H-H2O]+

384.01466

166.5

[M+HCOO]-

446.01560

176.6

[M+CH3COO]-

460.03125

219.8

[M+Na-2H]-

421.99207

174.2

[M]+

401.01685

188.2

[M]-

401.01795

188.2

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

Ec 403-690-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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