(2s,5r,6r)-6-[acetyl-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (C21H21N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N([C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O)C(=O)C

InChI

InChI=1S/C21H21N3O6S/c1-10-13(14(22-30-10)12-8-6-5-7-9-12)17(26)23(11(2)25)15-18(27)24-16(20(28)29)21(3,4)31-19(15)24/h5-9,15-16,19H,1-4H3,(H,28,29)/t15-,16+,19-/m1/s1

InChIKey

OEKZNLRLFLWRKQ-JTDSTZFVSA-N

Compound name

(2S,5R,6R)-6-[acetyl-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	444.122376	202.1
[M+Na]+	466.104318	205.8
[M-H]-	442.107824	211.0
[M+NH4]+	461.148923	207.0
[M+K]+	482.078258	208.7
[M+H-H2O]+	426.112360	190.8
[M+HCOO]-	488.113301	211.9
[M+CH3COO]-	502.128951	233.9
[M+Na-2H]-	464.089766	195.8
[M]+	443.11455142	217.0
[M]-	443.11564858	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.122376

202.1

[M+Na]+

466.104318

205.8

[M-H]-

442.107824

211.0

[M+NH4]+

461.148923

207.0

[M+K]+

482.078258

208.7

[M+H-H2O]+

426.112360

190.8

[M+HCOO]-

488.113301

211.9

[M+CH3COO]-

502.128951

233.9

[M+Na-2H]-

464.089766

195.8

[M]+

443.11455142

217.0

[M]-

443.11564858

217.0

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

(2s,5r,6r)-6-[acetyl-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe