CID 17754055
Ns00072847
Structural Information
- Molecular Formula
- C22H30F3N5O8
- SMILES
- C1=CC(=CC=C1[C@@H](CCC[C@H]2[C@H](N[C@H](NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
- InChI
- InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16-,20+/m0/s1
- InChIKey
- KOLDLUFBEMUZIM-SUZQFCGLSA-N
- Compound name
- (2S)-2-[[4-[(3R)-6-[(2R,4S,5S)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 550.21193 | 219.6 |
[M+Na]+ | 572.19387 | 221.8 |
[M-H]- | 548.19737 | 214.6 |
[M+NH4]+ | 567.23847 | 219.9 |
[M+K]+ | 588.16781 | 211.2 |
[M+H-H2O]+ | 532.20191 | 205.6 |
[M+HCOO]- | 594.20285 | 221.9 |
[M+CH3COO]- | 608.21850 | 248.2 |
[M+Na-2H]- | 570.17932 | 241.0 |
[M]+ | 549.20410 | 235.9 |
[M]- | 549.20520 | 235.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.