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 309.7
[M+Na]+ 1191.3644 310.5
[M+NH4]+ 1186.4090 311.8
[M+K]+ 1207.3384 313.7
[M-H]- 1167.3679 306.8
[M+Na-2H]- 1189.3499 337.4
[M]+ 1168.3747 310.8
[M]- 1168.3757 310.8
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.