PubChemLite - Syn2190 (C16H16N4O9S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C2=C(SC=C2)/C=N\OCC3=CC(=O)C(=CN3O)O

InChI

InChI=1S/C16H16N4O9S2/c1-8-14(16(24)20(8)31(26,27)28)18-15(23)10-2-3-30-13(10)5-17-29-7-9-4-11(21)12(22)6-19(9)25/h2-6,8,14,22,25H,7H2,1H3,(H,18,23)(H,26,27,28)/b17-5-/t8-,14-/m0/s1

InChIKey

ZIIYNLGQSHHZLZ-DMCALULYSA-N

Compound name

(2S,3S)-3-[[2-[(Z)-(1,5-dihydroxy-4-oxopyridin-2-yl)methoxyiminomethyl]thiophene-3-carbonyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic 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]+	473.04314	200.8
[M+Na]+	495.02508	202.1
[M-H]-	471.02858	203.8
[M+NH4]+	490.06968	198.6
[M+K]+	510.99902	201.6
[M+H-H2O]+	455.03312	185.3
[M+HCOO]-	517.03406	207.6
[M+CH3COO]-	531.04971	231.8
[M+Na-2H]-	493.01053	198.6
[M]+	472.03531	213.7
[M]-	472.03641	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.04314

200.8

[M+Na]+

495.02508

202.1

[M-H]-

471.02858

203.8

[M+NH4]+

490.06968

198.6

[M+K]+

510.99902

201.6

[M+H-H2O]+

455.03312

185.3

[M+HCOO]-

517.03406

207.6

[M+CH3COO]-

531.04971

231.8

[M+Na-2H]-

493.01053

198.6

[M]+

472.03531

213.7

[M]-

472.03641

213.7

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

Syn2190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe