15545-38-7 (C17H20N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OCC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O

InChI

InChI=1S/C17H20N2O5S/c1-9-4-6-10(7-5-9)24-8-11(20)18-12-14(21)19-13(16(22)23)17(2,3)25-15(12)19/h4-7,12-13,15H,8H2,1-3H3,(H,18,20)(H,22,23)/t12-,13+,15-/m1/s1

InChIKey

PSHRTKHMFMNJFD-VNHYZAJKSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-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]+	365.116556	182.5
[M+Na]+	387.098498	186.4
[M-H]-	363.102004	186.7
[M+NH4]+	382.143103	191.0
[M+K]+	403.072438	186.8
[M+H-H2O]+	347.106540	170.9
[M+HCOO]-	409.107481	193.5
[M+CH3COO]-	423.123131	217.3
[M+Na-2H]-	385.083946	179.7
[M]+	364.10873142	195.0
[M]-	364.10982858	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.116556

182.5

[M+Na]+

387.098498

186.4

[M-H]-

363.102004

186.7

[M+NH4]+

382.143103

191.0

[M+K]+

403.072438

186.8

[M+H-H2O]+

347.106540

170.9

[M+HCOO]-

409.107481

193.5

[M+CH3COO]-

423.123131

217.3

[M+Na-2H]-

385.083946

179.7

[M]+

364.10873142

195.0

[M]-

364.10982858

195.0

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

15545-38-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe