CID 70698378

Chebi:137942

Structural Information

Molecular Formula
C36H59N3O27
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)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O
InChI
InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1
InChIKey
QDVVSMLRZUPDCM-NQXGSQGUSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-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

7
Patents

965.3336 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.34088 295.0
[M+Na]+ 988.32282 287.9
[M-H]- 964.32632 296.9
[M+NH4]+ 983.36742 294.1
[M+K]+ 1004.2968 289.7
[M+H-H2O]+ 948.33086 287.1
[M+HCOO]- 1010.3318 294.4
[M+CH3COO]- 1024.3475 296.8
[M+Na-2H]- 986.30827 330.2
[M]+ 965.33305 295.2
[M]- 965.33415 295.2
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

patents stripe