PubChemLite - Cefotiam hexetil (C27H37N9O7S3)

Structural Information

Molecular Formula

SMILES

CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5

InChI

InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1

InChIKey

VVFDMWZLBPUKTD-ZKRNHDOASA-N

Compound name

1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	696.20508	237.8
[M+Na]+	718.18702	232.3
[M-H]-	694.19052	240.4
[M+NH4]+	713.23162	226.6
[M+K]+	734.16096	233.7
[M+H-H2O]+	678.19506	223.5
[M+HCOO]-	740.19600	232.6
[M+CH3COO]-	754.21165	275.1
[M+Na-2H]-	716.17247	232.9
[M]+	695.19725	249.6
[M]-	695.19835	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.20508

237.8

[M+Na]+

718.18702

232.3

[M-H]-

694.19052

240.4

[M+NH4]+

713.23162

226.6

[M+K]+

734.16096

233.7

[M+H-H2O]+

678.19506

223.5

[M+HCOO]-

740.19600

232.6

[M+CH3COO]-

754.21165

275.1

[M+Na-2H]-

716.17247

232.9

[M]+

695.19725

249.6

[M]-

695.19835

249.6

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

Cefotiam hexetil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe