CID 6437476
Einecs 268-719-4
Structural Information
- Molecular Formula
- C23H22N2O6
- SMILES
- C1=CC=C2C(=C1)[N+](=C(O2)C/C=C/C3=[N+](C4=CC=CC=C4O3)CCC(=O)O)CCC(=O)O
- InChI
- InChI=1S/C23H20N2O6/c26-22(27)12-14-24-16-6-1-3-8-18(16)30-20(24)10-5-11-21-25(15-13-23(28)29)17-7-2-4-9-19(17)31-21/h1-10H,11-15H2/p+2/b10-5+
- InChIKey
- GPBWNDALNYVHLP-BJMVGYQFSA-P
- Compound name
- 3-[2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 423.15508 | 206.1 |
[M+Na]+ | 445.13702 | 213.5 |
[M-H]- | 421.14052 | 212.3 |
[M+NH4]+ | 440.18162 | 213.8 |
[M+K]+ | 461.11096 | 199.2 |
[M+H-H2O]+ | 405.14506 | 203.1 |
[M+HCOO]- | 467.14600 | 221.7 |
[M+CH3COO]- | 481.16165 | 207.0 |
[M+Na-2H]- | 443.12247 | 211.8 |
[M]+ | 422.14725 | 212.1 |
[M]- | 422.14835 | 212.1 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.