CID 481650

.beta.-d-glucopyranoside, dodecyl o-6,7-dideoxy-.beta.-d-gluco-heptopyranosyl-(1->3)-o-.beta.-d-glucopyranosyl-(1->3)-o-6,7-dideoxy-.beta.-d-gluco-heptopyranosyl-(1->3)-o-.beta.-d-glucopyranosyl-(1->3)-, degree of sulfation = 0.7

Structural Information

Molecular Formula
C42H76O26
SMILES
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C42H76O26/c1-2-3-4-5-6-7-8-9-10-11-12-59-38-30(55)34(24(49)19(14-44)60-38)66-40-32(57)36(26(51)21(16-46)62-40)68-42-33(58)37(27(52)22(17-47)64-42)67-41-31(56)35(25(50)20(15-45)63-41)65-39-29(54)28(53)23(48)18(13-43)61-39/h18-58H,2-17H2,1H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+/m1/s1
InChIKey
UIBMKFJKXGQOOD-ACTAVFICSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-dodecoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

996.46246 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.46974 292.4
[M+Na]+ 1019.4517 291.1
[M-H]- 995.45518 286.7
[M+NH4]+ 1014.4963 291.7
[M+K]+ 1035.4256 291.9
[M+H-H2O]+ 979.45972 294.0
[M+HCOO]- 1041.4607 292.3
[M+CH3COO]- 1055.4763 295.0
[M+Na-2H]- 1017.4371 322.2
[M]+ 996.46191 286.8
[M]- 996.46301 286.8
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.