CID 467517
L5s12
Structural Information
- Molecular Formula
- C42H76O74S16
- SMILES
- CCCCCCCCCCCCOC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC2C(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
- InChI
- InChI=1S/C42H76O74S16/c1-2-3-4-5-6-7-8-9-10-11-12-91-38-33(112-128(76,77)78)28(23(106-122(58,59)60)18(97-38)13-92-117(43,44)45)102-39-34(113-129(79,80)81)29(24(107-123(61,62)63)19(98-39)14-93-118(46,47)48)103-40-35(114-130(82,83)84)30(25(108-124(64,65)66)20(99-40)15-94-119(49,50)51)104-41-36(115-131(85,86)87)31(26(109-125(67,68)69)21(100-41)16-95-120(52,53)54)105-42-37(116-132(88,89)90)32(111-127(73,74)75)27(110-126(70,71)72)22(101-42)17-96-121(55,56)57/h18-42H,2-17H2,1H3,(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
- LVZAKUBWASYWJZ-UHFFFAOYSA-N
- Compound name
- [4-[4-[4-[3,5-disulfooxy-6-(sulfooxymethyl)-4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-dodecoxy-3,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 2276.7788 | 293.5 |
[M+Na]+ | 2298.7607 | 296.0 |
[M-H]- | 2274.7642 | 296.1 |
[M+NH4]+ | 2293.8053 | 295.0 |
[M+K]+ | 2314.7347 | 293.9 |
[M+H-H2O]+ | 2258.7688 | 294.8 |
[M+HCOO]- | 2320.7697 | 295.4 |
[M+CH3COO]- | 2334.7854 | 295.9 |
[M+Na-2H]- | 2296.7462 | 300.2 |
[M]+ | 2275.7710 | 295.1 |
[M]- | 2275.7720 | 295.1 |
Literature stripe
Patent stripe
No patent data available for this compound.