PubChemLite - (2r)-2-[(1r)-1-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2h-1,3-thiazine-4-carboxylic acid (C14H15N5O5S2)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H](C=O)[C@@H]2N=C(C(=C)CS2)C(=O)O

InChI

InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1

InChIKey

NRYMPLKBKFIWQC-YVCCLBOHSA-N

Compound name

(2R)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-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]+	398.05873	186.5
[M+Na]+	420.04067	190.0
[M-H]-	396.04417	189.2
[M+NH4]+	415.08527	195.3
[M+K]+	436.01461	185.8
[M+H-H2O]+	380.04871	178.5
[M+HCOO]-	442.04965	195.4
[M+CH3COO]-	456.06530	223.3
[M+Na-2H]-	418.02612	183.0
[M]+	397.05090	186.8
[M]-	397.05200	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.05873

186.5

[M+Na]+

420.04067

190.0

[M-H]-

396.04417

189.2

[M+NH4]+

415.08527

195.3

[M+K]+

436.01461

185.8

[M+H-H2O]+

380.04871

178.5

[M+HCOO]-

442.04965

195.4

[M+CH3COO]-

456.06530

223.3

[M+Na-2H]-

418.02612

183.0

[M]+

397.05090

186.8

[M]-

397.05200

186.8

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

(2r)-2-[(1r)-1-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2h-1,3-thiazine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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