CID 46939502
Cylindrocyclophane c1
Structural Information
- Molecular Formula
- C36H55ClO5
- SMILES
- CCCC[C@H]1CCCC[C@@H](CC2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCCCl)C(=C2)O)O)C
- InChI
- InChI=1S/C36H55ClO5/c1-4-5-14-27-15-8-6-12-24(2)19-26-20-30(38)34(31(39)21-26)28(17-10-11-18-37)16-9-7-13-25(3)36(42)29-22-32(40)35(27)33(41)23-29/h20-25,27-28,36,38-42H,4-19H2,1-3H3/t24-,25-,27-,28+,36+/m0/s1
- InChIKey
- ADIDLTWFZOYUMC-OECKDMSPSA-N
- Compound name
- (2R,3S,8R,14S,19S)-19-butyl-8-(4-chlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 603.38108 | 274.4 |
[M+Na]+ | 625.36302 | 261.9 |
[M-H]- | 601.36652 | 245.2 |
[M+NH4]+ | 620.40762 | 274.2 |
[M+K]+ | 641.33696 | 262.1 |
[M+H-H2O]+ | 585.37106 | 276.5 |
[M+HCOO]- | 647.37200 | 250.3 |
[M+CH3COO]- | 661.38765 | 262.4 |
[M+Na-2H]- | 623.34847 | 267.7 |
[M]+ | 602.37325 | 269.3 |
[M]- | 602.37435 | 269.3 |
Literature stripe
Patent stripe
No patent data available for this compound.