CID 102263595
Chembl3544572
Structural Information
- Molecular Formula
- C16H20N2O6S
- SMILES
- CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)C(C2=CC=CC=C2)O)C(=O)O)C
- InChI
- InChI=1S/C16H20N2O6S/c1-16(2)11(15(23)24)18-13(25-16)9(14(21)22)17-12(20)10(19)8-6-4-3-5-7-8/h3-7,9-11,13,18-19H,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t9-,10?,11-,13+/m0/s1
- InChIKey
- BWTFYDWYANZTFC-UPHJKXPDSA-N
- Compound name
- (2R,4S)-2-[(R)-carboxy-[(2-hydroxy-2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 369.11150 | 182.5 |
[M+Na]+ | 391.09344 | 184.4 |
[M-H]- | 367.09694 | 181.7 |
[M+NH4]+ | 386.13804 | 193.5 |
[M+K]+ | 407.06738 | 181.8 |
[M+H-H2O]+ | 351.10148 | 177.2 |
[M+HCOO]- | 413.10242 | 189.2 |
[M+CH3COO]- | 427.11807 | 207.2 |
[M+Na-2H]- | 389.07889 | 177.7 |
[M]+ | 368.10367 | 179.8 |
[M]- | 368.10477 | 179.8 |
Literature stripe
Patent stripe
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