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

compound 2d structure
1
Annotation Hits

2
References

0
Patents

2275.7715 Da
Monoisotopic Mass

-11.7
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.