CID 455157

Laminariheptaose sulfate

Structural Information

Molecular Formula
C30H52O26
SMILES
C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2
InChIKey
UUQINGLDFWYORW-UHFFFAOYSA-N
Compound name
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-6-(hydroxymethyl)oxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

828.27466 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.28194 260.9
[M+Na]+ 851.26388 259.4
[M-H]- 827.26738 254.8
[M+NH4]+ 846.30848 260.3
[M+K]+ 867.23782 262.4
[M+H-H2O]+ 811.27192 263.5
[M+HCOO]- 873.27286 261.6
[M+CH3COO]- 887.28851 265.0
[M+Na-2H]- 849.24933 289.6
[M]+ 828.27411 254.9
[M]- 828.27521 254.9
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.