CID 70698386

Chebi:176900

Structural Information

Molecular Formula
C39H65N3O29
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O
InChI
InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-24(55)16(7-45)65-37(28(33)59)68-30-18(9-47)66-35(21(26(30)57)42-12(3)50)69-32-23(54)15(6-44)64-36(27(32)58)67-29-17(8-46)63-34(60)20(25(29)56)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1
InChIKey
UIVQIDQZVCPURA-WOXYDQKFSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1039.3704 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.3777 310.6
[M+Na]+ 1062.3596 305.1
[M-H]- 1038.3631 311.3
[M+NH4]+ 1057.4042 310.0
[M+K]+ 1078.3336 308.4
[M+H-H2O]+ 1022.3677 307.8
[M+HCOO]- 1084.3686 310.0
[M+CH3COO]- 1098.3843 312.0
[M+Na-2H]- 1060.3451 346.3
[M]+ 1039.3699 308.1
[M]- 1039.3709 308.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.