CID 3724
Iodixanol
Structural Information
- Molecular Formula
- C35H44I6N6O15
- SMILES
- CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
- InChI
- InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
- InChIKey
- NBQNWMBBSKPBAY-UHFFFAOYSA-N
- Compound name
- 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1550.7206 | 312.8 |
[M+Na]+ | 1572.7025 | 312.5 |
[M-H]- | 1548.7060 | 313.4 |
[M+NH4]+ | 1567.7471 | 312.9 |
[M+K]+ | 1588.6765 | 311.7 |
[M+H-H2O]+ | 1532.7106 | 310.3 |
[M+HCOO]- | 1594.7115 | 312.9 |
[M+CH3COO]- | 1608.7272 | 313.0 |
[M+Na-2H]- | 1570.6880 | 316.9 |
[M]+ | 1549.7128 | 314.8 |
[M]- | 1549.7138 | 314.8 |