PubChemLite - 15545-42-3 (C17H19ClN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H19ClN2O5S/c1-8-6-9(4-5-10(8)18)25-7-11(21)19-12-14(22)20-13(16(23)24)17(2,3)26-15(12)20/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,15-/m1/s1

InChIKey

UPALXUXRXFREQD-VNHYZAJKSA-N

Compound name

(2S,5R,6R)-6-[[2-(4-chloro-3-methylphenoxy)acetyl]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]+	399.07758	184.4
[M+Na]+	421.05952	190.0
[M-H]-	397.06302	189.0
[M+NH4]+	416.10412	192.9
[M+K]+	437.03346	188.8
[M+H-H2O]+	381.06756	174.3
[M+HCOO]-	443.06850	191.3
[M+CH3COO]-	457.08415	222.0
[M+Na-2H]-	419.04497	181.2
[M]+	398.06975	199.3
[M]-	398.07085	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.07758

184.4

[M+Na]+

421.05952

190.0

[M-H]-

397.06302

189.0

[M+NH4]+

416.10412

192.9

[M+K]+

437.03346

188.8

[M+H-H2O]+

381.06756

174.3

[M+HCOO]-

443.06850

191.3

[M+CH3COO]-

457.08415

222.0

[M+Na-2H]-

419.04497

181.2

[M]+

398.06975

199.3

[M]-

398.07085

199.3

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

15545-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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