CID 455155

Laminarihexaose sulfate

Structural Information

Molecular Formula
C36H64O31
SMILES
C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OC4C(C(OC(C4O)OC5C(C(OC(C5O)OC(C(CO)O)C(C(CO)O)O)CO)O)CO)O)CO)O)CO)O)O)O)O)O
InChI
InChI=1S/C36H64O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)29(18(49)11(4-40)59-33)65-35-25(56)31(20(51)13(6-42)61-35)67-36-26(57)30(19(50)14(7-43)62-36)66-34-24(55)28(17(48)12(5-41)60-34)64-32-22(53)21(52)16(47)10(3-39)58-32/h8-57H,1-7H2
InChIKey
CPHFZWHGGIIDKV-UHFFFAOYSA-N
Compound name
4-[4-[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

992.34314 Da
Monoisotopic Mass

-11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.35042 289.1
[M+Na]+ 1015.3324 286.1
[M-H]- 991.33586 287.9
[M+NH4]+ 1010.3770 288.9
[M+K]+ 1031.3063 289.0
[M+H-H2O]+ 975.34040 290.2
[M+HCOO]- 1037.3413 289.4
[M+CH3COO]- 1051.3570 292.0
[M+Na-2H]- 1013.3178 319.8
[M]+ 992.34259 283.3
[M]- 992.34369 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.