PubChemLite - Lenapenem hydrochloride hydrate (C18H29N3O5S)

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@@H](CCNC)O)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1

InChIKey

PZLOCBSBEUDCPF-YJIVIRPOSA-N

Compound name

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(1R)-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-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]+	400.19008	200.3
[M+Na]+	422.17202	198.3
[M+NH4]+	417.21662	199.0
[M+K]+	438.14596	200.9
[M-H]-	398.17552	194.5
[M+Na-2H]-	420.15747	192.6
[M]+	399.18225	196.7
[M]-	399.18335	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.19008

200.3

[M+Na]+

422.17202

198.3

[M+NH4]+

417.21662

199.0

[M+K]+

438.14596

200.9

[M-H]-

398.17552

194.5

[M+Na-2H]-

420.15747

192.6

[M]+

399.18225

196.7

[M]-

399.18335

196.7

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

Lenapenem hydrochloride hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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