CID 137333936

D-maltoheptaonate

Structural Information

Molecular Formula
C42H72O37
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)CO)CO)CO)CO)CO)O)O)O)O
InChI
InChI=1S/C42H72O37/c43-1-8(50)30(17(53)23(59)36(66)67)74-38-25(61)18(54)32(10(3-45)69-38)76-40-27(63)20(56)34(12(5-47)71-40)78-42-29(65)22(58)35(14(7-49)73-42)79-41-28(64)21(57)33(13(6-48)72-41)77-39-26(62)19(55)31(11(4-46)70-39)75-37-24(60)16(52)15(51)9(2-44)68-37/h8-35,37-65H,1-7H2,(H,66,67)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKey
UKSFGJRYBMAOIA-SLVMBWJPSA-N
Compound name
(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1168.3752 Da
Monoisotopic Mass

-15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.3825 314.8
[M+Na]+ 1191.3644 312.9
[M-H]- 1167.3679 317.8
[M+NH4]+ 1186.4090 315.7
[M+K]+ 1207.3384 314.7
[M+H-H2O]+ 1151.3725 318.7
[M+HCOO]- 1213.3734 315.5
[M+CH3COO]- 1227.3891 317.2
[M+Na-2H]- 1189.3499 347.4
[M]+ 1168.3747 307.6
[M]- 1168.3757 307.6
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.