PubChemLite - Meropenem (C17H25N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

InChIKey

DMJNNHOOLUXYBV-PQTSNVLCSA-N

Compound name

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-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]+	384.15878	195.9
[M+Na]+	406.14072	194.9
[M+NH4]+	401.18532	195.1
[M+K]+	422.11466	197.7
[M-H]-	382.14422	190.7
[M+Na-2H]-	404.12617	189.2
[M]+	383.15095	192.7
[M]-	383.15205	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.15878

195.9

[M+Na]+

406.14072

194.9

[M+NH4]+

401.18532

195.1

[M+K]+

422.11466

197.7

[M-H]-

382.14422

190.7

[M+Na-2H]-

404.12617

189.2

[M]+

383.15095

192.7

[M]-

383.15205

192.7

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

Meropenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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