CID 154699513
Ns00117276
Structural Information
- Molecular Formula
- C16H20ClN5O10S
- SMILES
- C1=CC(C(=CC1[N+](=O)[O-])[N+](=O)[O-])(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl
- InChI
- InChI=1S/C16H20ClN5O10S/c17-16(4-3-8(21(29)30)5-11(16)22(31)32)33-7-10(14(26)19-6-13(24)25)20-12(23)2-1-9(18)15(27)28/h3-5,8-10H,1-2,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)
- InChIKey
- BPDOULKXPOUAPX-UHFFFAOYSA-N
- Compound name
- 2-amino-5-[[1-(carboxymethylamino)-3-(1-chloro-2,4-dinitrocyclohexa-2,5-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 510.06923 | 221.2 |
[M+Na]+ | 532.05117 | 229.0 |
[M-H]- | 508.05467 | 231.5 |
[M+NH4]+ | 527.09577 | 228.8 |
[M+K]+ | 548.02511 | 224.0 |
[M+H-H2O]+ | 492.05921 | 206.1 |
[M+HCOO]- | 554.06015 | 217.1 |
[M+CH3COO]- | 568.07580 | 224.4 |
[M+Na-2H]- | 530.03662 | 212.4 |
[M]+ | 509.06140 | 207.7 |
[M]- | 509.06250 | 207.7 |
Literature stripe
Patent stripe
No patent data available for this compound.