PubChemLite - Carfecillin (C23H22N2O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1

InChIKey

NZDASSHFKWDBBU-KVMCETHSSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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]+	455.12712	207.2
[M+Na]+	477.10906	208.1
[M-H]-	453.11256	213.5
[M+NH4]+	472.15366	210.8
[M+K]+	493.08300	208.9
[M+H-H2O]+	437.11710	193.5
[M+HCOO]-	499.11804	215.9
[M+CH3COO]-	513.13369	232.1
[M+Na-2H]-	475.09451	202.7
[M]+	454.11929	218.1
[M]-	454.12039	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.12712

207.2

[M+Na]+

477.10906

208.1

[M-H]-

453.11256

213.5

[M+NH4]+

472.15366

210.8

[M+K]+

493.08300

208.9

[M+H-H2O]+

437.11710

193.5

[M+HCOO]-

499.11804

215.9

[M+CH3COO]-

513.13369

232.1

[M+Na-2H]-

475.09451

202.7

[M]+

454.11929

218.1

[M]-

454.12039

218.1

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

Carfecillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe