(6r,7s)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-hydroxy-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C15H17N7O6S3)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2O)C(=O)O

InChI

InChI=1S/C15H17N7O6S3/c1-21-14(18-19-20-21)30-5-7-9(10(24)25)22-12(27)15(28-2,13(22)31-11(7)26)17-8(23)6-29-4-3-16/h11,13,26H,4-6H2,1-2H3,(H,17,23)(H,24,25)/t11?,13-,15+/m1/s1

InChIKey

SWASLQZTQNRTHO-ICSQTIAXSA-N

Compound name

(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-hydroxy-7-methoxy-3-[(1-methyltetrazol-5-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]+	488.047526	193.0
[M+Na]+	510.029468	195.3
[M-H]-	486.032974	188.7
[M+NH4]+	505.074073	190.5
[M+K]+	526.003408	196.5
[M+H-H2O]+	470.037510	175.1
[M+HCOO]-	532.038451	186.1
[M+CH3COO]-	546.054101	239.0
[M+Na-2H]-	508.014916	191.2
[M]+	487.03970142	199.2
[M]-	487.04079858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.047526

193.0

[M+Na]+

510.029468

195.3

[M-H]-

486.032974

188.7

[M+NH4]+

505.074073

190.5

[M+K]+

526.003408

196.5

[M+H-H2O]+

470.037510

175.1

[M+HCOO]-

532.038451

186.1

[M+CH3COO]-

546.054101

239.0

[M+Na-2H]-

508.014916

191.2

[M]+

487.03970142

199.2

[M]-

487.04079858

199.2

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

(6r,7s)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-hydroxy-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe