PubChemLite - Tameticillin (C23H33N3O6S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)C3=C(C=CC=C3OC)OC)(C)C

InChI

InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18+,21-/m1/s1

InChIKey

HBOSVRMWGCNXAB-LVCYWYKZSA-N

Compound name

2-(diethylamino)ethyl (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-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]+	480.21628	215.0
[M+Na]+	502.19822	215.6
[M-H]-	478.20172	220.5
[M+NH4]+	497.24282	219.6
[M+K]+	518.17216	218.1
[M+H-H2O]+	462.20626	201.4
[M+HCOO]-	524.20720	226.5
[M+CH3COO]-	538.22285	247.3
[M+Na-2H]-	500.18367	209.6
[M]+	479.20845	232.8
[M]-	479.20955	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.21628

215.0

[M+Na]+

502.19822

215.6

[M-H]-

478.20172

220.5

[M+NH4]+

497.24282

219.6

[M+K]+

518.17216

218.1

[M+H-H2O]+

462.20626

201.4

[M+HCOO]-

524.20720

226.5

[M+CH3COO]-

538.22285

247.3

[M+Na-2H]-

500.18367

209.6

[M]+

479.20845

232.8

[M]-

479.20955

232.8

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

Tameticillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe