Sarpicillin (C21H27N3O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)OCOC)C

InChI

InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1

InChIKey

QTQPGZVDUCMVLK-KRWWSPQJSA-N

Compound name

methoxymethyl (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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]+	434.174416	198.2
[M+Na]+	456.156358	203.7
[M-H]-	432.159864	203.5
[M+NH4]+	451.200963	205.9
[M+K]+	472.130298	203.0
[M+H-H2O]+	416.164400	188.0
[M+HCOO]-	478.165341	205.4
[M+CH3COO]-	492.180991	227.0
[M+Na-2H]-	454.141806	192.3
[M]+	433.16659142	211.5
[M]-	433.16768858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.174416

198.2

[M+Na]+

456.156358

203.7

[M-H]-

432.159864

203.5

[M+NH4]+

451.200963

205.9

[M+K]+

472.130298

203.0

[M+H-H2O]+

416.164400

188.0

[M+HCOO]-

478.165341

205.4

[M+CH3COO]-

492.180991

227.0

[M+Na-2H]-

454.141806

192.3

[M]+

433.16659142

211.5

[M]-

433.16768858

211.5

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

Sarpicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe