2-[(3s,4r)-3-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methoxy-2-oxo-4-sulfanylazetidin-1-yl]-3-formyl-4-(1-methyltetrazol-5-yl)sulfanylbut-2-enoic acid (C15H17N7O6S3)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC(=C(C(=O)O)N2[C@@H]([C@@](C2=O)(NC(=O)CSCC#N)OC)S)C=O

InChI

InChI=1S/C15H17N7O6S3/c1-21-14(18-19-20-21)31-6-8(5-23)10(11(25)26)22-12(27)15(28-2,13(22)29)17-9(24)7-30-4-3-16/h5,13,29H,4,6-7H2,1-2H3,(H,17,24)(H,25,26)/t13-,15+/m1/s1

InChIKey

RERMRYHSVHYYKP-HIFRSBDPSA-N

Compound name

2-[(3S,4R)-3-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methoxy-2-oxo-4-sulfanylazetidin-1-yl]-3-formyl-4-(1-methyltetrazol-5-yl)sulfanylbut-2-enoic 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	197.3
[M+Na]+	510.029468	197.6
[M-H]-	486.032974	193.5
[M+NH4]+	505.074073	193.9
[M+K]+	526.003408	200.2
[M+H-H2O]+	470.037510	177.9
[M+HCOO]-	532.038451	191.1
[M+CH3COO]-	546.054101	239.5
[M+Na-2H]-	508.014916	192.4
[M]+	487.03970142	203.4
[M]-	487.04079858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.047526

197.3

[M+Na]+

510.029468

197.6

[M-H]-

486.032974

193.5

[M+NH4]+

505.074073

193.9

[M+K]+

526.003408

200.2

[M+H-H2O]+

470.037510

177.9

[M+HCOO]-

532.038451

191.1

[M+CH3COO]-

546.054101

239.5

[M+Na-2H]-

508.014916

192.4

[M]+

487.03970142

203.4

[M]-

487.04079858

203.4

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

2-[(3s,4r)-3-[[2-(cyanomethylsulfanyl)acetyl]amino]-3-methoxy-2-oxo-4-sulfanylazetidin-1-yl]-3-formyl-4-(1-methyltetrazol-5-yl)sulfanylbut-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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