Tobicillin (C27H30N2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OCC1=CC(=CC=C1)OC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)(C)C

InChI

InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1

InChIKey

MGKUHWMKIYHWOJ-AOHZBQACSA-N

Compound name

[3-(2-methylpropanoyloxymethyl)phenyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-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]+	511.189736	224.0
[M+Na]+	533.171678	224.3
[M-H]-	509.175184	231.2
[M+NH4]+	528.216283	226.3
[M+K]+	549.145618	225.3
[M+H-H2O]+	493.179720	209.7
[M+HCOO]-	555.180661	232.8
[M+CH3COO]-	569.196311	245.8
[M+Na-2H]-	531.157126	217.4
[M]+	510.18191142	238.1
[M]-	510.18300858	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.189736

224.0

[M+Na]+

533.171678

224.3

[M-H]-

509.175184

231.2

[M+NH4]+

528.216283

226.3

[M+K]+

549.145618

225.3

[M+H-H2O]+

493.179720

209.7

[M+HCOO]-

555.180661

232.8

[M+CH3COO]-

569.196311

245.8

[M+Na-2H]-

531.157126

217.4

[M]+

510.18191142

238.1

[M]-

510.18300858

238.1

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

Tobicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe