CID 452566
Alpha-cds
Structural Information
- Molecular Formula
- C36H60O84S18
- SMILES
- C(C1C2C(C(C(O1)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(OC(C(C4OS(=O)(=O)O)OS(=O)(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(OC(C(C6OS(=O)(=O)O)OS(=O)(=O)O)OC7C(OC(O2)C(C7OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
- InChI
- InChI=1S/C36H60O84S18/c37-121(38,39)91-1-7-13-19(109-127(55,56)57)25(115-133(73,74)75)31(97-7)104-14-8(2-92-122(40,41)42)99-33(27(117-135(79,80)81)20(14)110-128(58,59)60)106-16-10(4-94-124(46,47)48)101-35(29(119-137(85,86)87)22(16)112-130(64,65)66)108-18-12(6-96-126(52,53)54)102-36(30(120-138(88,89)90)24(18)114-132(70,71)72)107-17-11(5-95-125(49,50)51)100-34(28(118-136(82,83)84)23(17)113-131(67,68)69)105-15-9(3-93-123(43,44)45)98-32(103-13)26(116-134(76,77)78)21(15)111-129(61,62)63/h7-36H,1-6H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
- InChIKey
- SPIUHJINJWTDQE-UHFFFAOYSA-N
- Compound name
- [31,32,33,34,35,36,37,38,39,40,41,42-dodecasulfooxy-10,15,20,25,30-pentakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl hydrogen sulfate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 2412.5469 | 308.6 |
| [M+Na]+ | 2434.5288 | 309.3 |
| [M-H]- | 2410.5323 | 308.9 |
| [M+NH4]+ | 2429.5734 | 308.9 |
| [M+K]+ | 2450.5028 | 308.8 |
| [M+H-H2O]+ | 2394.5369 | 308.8 |
| [M+HCOO]- | 2456.5378 | 309.0 |
| [M+CH3COO]- | 2470.5535 | 309.1 |
| [M+Na-2H]- | 2432.5143 | 309.4 |
| [M]+ | 2411.5391 | 309.1 |
| [M]- | 2411.5401 | 309.1 |
Literature stripe
Patent stripe
