PubChemLite - Sanfetrinem (C14H19NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)O)OC)O

InChI

InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8+,9-,11-/m1/s1

InChIKey

ICFDDEJRXZSWTA-KJFVXYAMSA-N

Compound name

(1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-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]+	282.13358	162.7
[M+Na]+	304.11552	167.5
[M-H]-	280.11902	163.7
[M+NH4]+	299.16012	173.3
[M+K]+	320.08946	168.5
[M+H-H2O]+	264.12356	152.6
[M+HCOO]-	326.12450	174.4
[M+CH3COO]-	340.14015	202.1
[M+Na-2H]-	302.10097	160.6
[M]+	281.12575	171.1
[M]-	281.12685	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

282.13358

162.7

[M+Na]+

304.11552

167.5

[M-H]-

280.11902

163.7

[M+NH4]+

299.16012

173.3

[M+K]+

320.08946

168.5

[M+H-H2O]+

264.12356

152.6

[M+HCOO]-

326.12450

174.4

[M+CH3COO]-

340.14015

202.1

[M+Na-2H]-

302.10097

160.6

[M]+

281.12575

171.1

[M]-

281.12685

171.1

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

Sanfetrinem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe