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]+ 1169.382476 314.8
[M+Na]+ 1191.364418 312.9
[M-H]- 1167.367924 317.8
[M+NH4]+ 1186.409023 315.7
[M+K]+ 1207.338358 314.7
[M+H-H2O]+ 1151.372460 318.7
[M+HCOO]- 1213.373401 315.5
[M+CH3COO]- 1227.389051 317.2
[M+Na-2H]- 1189.349866 347.4
[M]+ 1168.37465142 307.6
[M]- 1168.37574858 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.