PubChemLite - Db02247 (C14H16N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(N[C@@H](SC1)[C@@H](C(=O)O)NC(=O)CC2=CC=CS2)C(=O)O

InChI

InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

InChIKey

JRYZEMHNDUZNMI-RYUDHWBXSA-N

Compound name

(2S)-2-[(R)-carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-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]+	357.05733	177.7
[M+Na]+	379.03927	180.4
[M-H]-	355.04277	177.9
[M+NH4]+	374.08387	188.3
[M+K]+	395.01321	175.6
[M+H-H2O]+	339.04731	171.5
[M+HCOO]-	401.04825	181.9
[M+CH3COO]-	415.06390	204.8
[M+Na-2H]-	377.02472	172.6
[M]+	356.04950	175.9
[M]-	356.05060	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.05733

177.7

[M+Na]+

379.03927

180.4

[M-H]-

355.04277

177.9

[M+NH4]+

374.08387

188.3

[M+K]+

395.01321

175.6

[M+H-H2O]+

339.04731

171.5

[M+HCOO]-

401.04825

181.9

[M+CH3COO]-

415.06390

204.8

[M+Na-2H]-

377.02472

172.6

[M]+

356.04950

175.9

[M]-

356.05060

175.9

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

Db02247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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