| SpectraBase Compound ID | 5QRtQaStrfk |
|---|---|
| InChI | InChI=1S/C22H29N11O6S2/c1-5-25-22(38)26-11-7-32(31(4)15(11)23)6-10-8-40-19-13(18(35)33(19)14(10)20(36)37)27-17(34)12(29-39-9(2)3)16-28-21(24)41-30-16/h7,9,13,19,23H,5-6,8H2,1-4H3,(H6,24,25,26,27,28,30,34,36,37,38)/b29-12+ |
| InChIKey | MAQXEJVGXAJTGC-XKJRVUDJSA-N |
| Mol Weight | 607.67 g/mol |
| Molecular Formula | C22H29N11O6S2 |
| Exact Mass | 607.17437 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5f1JRwCUgy |
|---|---|
| Name | Ceftolozane MS3_1 |
| Comments | F: ITMS + c ESI d w Full ms3 [email protected] [email protected] [155.00-620.00] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula | C22H29N11O6S2 |
| InChI | InChI=1S/C22H29N11O6S2/c1-5-25-22(38)26-11-7-32(31(4)15(11)23)6-10-8-40-19-13(18(35)33(19)14(10)20(36)37)27-17(34)12(29-39-9(2)3)16-28-21(24)41-30-16/h7,9,13,19,23H,5-6,8H2,1-4H3,(H6,24,25,26,27,28,30,34,36,37,38)/b29-12+ |
| InChIKey | MAQXEJVGXAJTGC-XKJRVUDJSA-N |
| Ion Polarity | P |
| Ionization Type | ESI |
| SMILES | N(C1C(N2C(=C(C[N+]3=CC(=C(N3C)N)NC(NCC)=O)CSC12)C(=O)[O-])=O)C(\C(C=1N=C(SN1)N)=N/OC(C)C)=O |
| Sample Comments | The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Sample Description | Analyte Type: Parent |
| Source of Spectrum | Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type | ms3 |
| Technique | ITMS |