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

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C([N+]3([C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)[O-])C(=O)O

InChI

InChI=1S/C15H17N7O6S3/c1-21-14(18-19-20-21)31-6-8-5-30-13-15(28-2,17-9(23)7-29-4-3-16)12(26)22(13,27)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+,22?/m1/s1

InChIKey

ULDVLOYPDWQAAN-NCTZCQLJSA-N

Compound name

(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1-oxido-8-oxo-5-thia-1-azoniabicyclo[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	192.1
[M+Na]+	510.029468	193.6
[M-H]-	486.032974	187.6
[M+NH4]+	505.074073	190.6
[M+K]+	526.003408	189.9
[M+H-H2O]+	470.037510	178.0
[M+HCOO]-	532.038451	185.4
[M+CH3COO]-	546.054101	229.8
[M+Na-2H]-	508.014916	194.9
[M]+	487.03970142	194.3
[M]-	487.04079858	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.047526

192.1

[M+Na]+

510.029468

193.6

[M-H]-

486.032974

187.6

[M+NH4]+

505.074073

190.6

[M+K]+

526.003408

189.9

[M+H-H2O]+

470.037510

178.0

[M+HCOO]-

532.038451

185.4

[M+CH3COO]-

546.054101

229.8

[M+Na-2H]-

508.014916

194.9

[M]+

487.03970142

194.3

[M]-

487.04079858

194.3

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]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1-oxido-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe