PubChemLite - Razupenem (C18H21N3O4S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=C(CN1)C2=CSC(=N2)SC3=C(N4[C@H]([C@H]3C)[C@H](C4=O)[C@@H](C)O)C(=O)O

InChI

InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1

InChIKey

XFGOMLIRJYURLQ-GOKYHWASSA-N

Compound name

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-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]+	408.10463	190.6
[M+Na]+	430.08657	195.4
[M-H]-	406.09007	194.4
[M+NH4]+	425.13117	196.5
[M+K]+	446.06051	194.0
[M+H-H2O]+	390.09461	181.2
[M+HCOO]-	452.09555	193.2
[M+CH3COO]-	466.11120	218.6
[M+Na-2H]-	428.07202	179.4
[M]+	407.09680	202.3
[M]-	407.09790	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.10463

190.6

[M+Na]+

430.08657

195.4

[M-H]-

406.09007

194.4

[M+NH4]+

425.13117

196.5

[M+K]+

446.06051

194.0

[M+H-H2O]+

390.09461

181.2

[M+HCOO]-

452.09555

193.2

[M+CH3COO]-

466.11120

218.6

[M+Na-2H]-

428.07202

179.4

[M]+

407.09680

202.3

[M]-

407.09790

202.3

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

Razupenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe