PubChemLite - Ertapenem (C22H25N3O7S)

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)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1

InChIKey

JUZNIMUFDBIJCM-ANEDZVCMSA-N

Compound name

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]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]+	476.14861	212.6
[M+Na]+	498.13055	211.4
[M-H]-	474.13405	214.6
[M+NH4]+	493.17515	212.2
[M+K]+	514.10449	211.9
[M+H-H2O]+	458.13859	200.3
[M+HCOO]-	520.13953	215.3
[M+CH3COO]-	534.15518	234.0
[M+Na-2H]-	496.11600	201.4
[M]+	475.14078	220.2
[M]-	475.14188	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14861

212.6

[M+Na]+

498.13055

211.4

[M-H]-

474.13405

214.6

[M+NH4]+

493.17515

212.2

[M+K]+

514.10449

211.9

[M+H-H2O]+

458.13859

200.3

[M+HCOO]-

520.13953

215.3

[M+CH3COO]-

534.15518

234.0

[M+Na-2H]-

496.11600

201.4

[M]+

475.14078

220.2

[M]-

475.14188

220.2

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

Ertapenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe