CID 21726857
Cylindrocyclophane b
Structural Information
- Molecular Formula
- C38H58O7
- SMILES
- CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCC)C(=C2)O)O)OC(=O)C)C
- InChI
- InChI=1S/C38H58O7/c1-6-8-16-27-19-13-11-15-25(4)38(45-26(5)39)30-22-33(42)36(34(43)23-30)28(17-9-7-2)18-12-10-14-24(3)37(44)29-20-31(40)35(27)32(41)21-29/h20-25,27-28,37-38,40-44H,6-19H2,1-5H3/t24-,25-,27-,28-,37+,38+/m0/s1
- InChIKey
- NUTUTERKXLKYNP-KZSBEIIZSA-N
- Compound name
- [(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 627.42558 | 279.0 |
[M+Na]+ | 649.40752 | 264.4 |
[M-H]- | 625.41102 | 249.1 |
[M+NH4]+ | 644.45212 | 276.7 |
[M+K]+ | 665.38146 | 266.7 |
[M+H-H2O]+ | 609.41556 | 280.4 |
[M+HCOO]- | 671.41650 | 256.1 |
[M+CH3COO]- | 685.43215 | 266.1 |
[M+Na-2H]- | 647.39297 | 271.6 |
[M]+ | 626.41775 | 273.6 |
[M]- | 626.41885 | 273.6 |
Literature stripe
Patent stripe
No patent data available for this compound.