CID 467518

L5s16

Structural Information

Molecular Formula
C46H84O68S14
SMILES
CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)COS(=O)(=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)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/C46H84O68S14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-91-42-37(110-124(76,77)78)32(27(47)22(97-42)17-92-115(49,50)51)102-44-39(112-126(82,83)84)34(29(106-120(64,65)66)24(99-44)19-94-117(55,56)57)104-43-38(111-125(79,80)81)33(28(48)23(98-43)18-93-116(52,53)54)103-45-40(113-127(85,86)87)35(30(107-121(67,68)69)25(100-45)20-95-118(58,59)60)105-46-41(114-128(88,89)90)36(109-123(73,74)75)31(108-122(70,71)72)26(101-46)21-96-119(61,62)63/h22-48H,2-21H2,1H3,(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
OJRLKNIMIALQDO-UHFFFAOYSA-N
Compound name
[4-[3,5-disulfooxy-6-(sulfooxymethyl)-4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2-[2-hexadecoxy-5-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2171.9204 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2172.9277 287.7
[M+Na]+ 2194.9096 291.7
[M-H]- 2170.9131 292.0
[M+NH4]+ 2189.9542 290.2
[M+K]+ 2210.8836 288.2
[M+H-H2O]+ 2154.9177 289.9
[M+HCOO]- 2216.9186 290.7
[M+CH3COO]- 2230.9343 291.4
[M+Na-2H]- 2192.8951 298.4
[M]+ 2171.9199 290.4
[M]- 2171.9209 290.4
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.