CID 118925
Einecs 252-907-8
Structural Information
- Molecular Formula
- C18H27N3O9S3
- SMILES
- C(CS)C(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CCS)CCOC(=O)CCS
- InChI
- InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2
- InChIKey
- CFKONAWMNQERAG-UHFFFAOYSA-N
- Compound name
- 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 526.09822 | 207.5 |
[M+Na]+ | 548.08016 | 211.6 |
[M-H]- | 524.08366 | 205.0 |
[M+NH4]+ | 543.12476 | 209.6 |
[M+K]+ | 564.05410 | 205.2 |
[M+H-H2O]+ | 508.08820 | 199.1 |
[M+HCOO]- | 570.08914 | 208.3 |
[M+CH3COO]- | 584.10479 | 238.0 |
[M+Na-2H]- | 546.06561 | 203.3 |
[M]+ | 525.09039 | 220.8 |
[M]- | 525.09149 | 220.8 |