CID 137333902

Chebi:143151

Structural Information

Molecular Formula
C32H54N4O22
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)NC(=O)C)O)CO)CO)CO)O)O
InChI
InChI=1S/C32H54N4O22/c1-9(41)33-17(29(51)52)23(48)26(13(45)5-37)56-31-19(35-11(3)43)24(49)28(15(7-39)54-31)58-32-20(36-12(4)44)25(50)27(16(8-40)55-32)57-30-18(34-10(2)42)22(47)21(46)14(6-38)53-30/h13-28,30-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,51,52)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,30+,31+,32+/m1/s1
InChIKey
VXRASKQZVKDFQM-GIWPWQNKSA-N
Compound name
(2R,3R,4S,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.323 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.33028 283.0
[M+Na]+ 869.31222 275.7
[M-H]- 845.31572 283.2
[M+NH4]+ 864.35682 282.0
[M+K]+ 885.28616 278.8
[M+H-H2O]+ 829.32026 272.3
[M+HCOO]- 891.32120 282.6
[M+CH3COO]- 905.33685 285.3
[M+Na-2H]- 867.29767 318.2
[M]+ 846.32245 289.7
[M]- 846.32355 289.7
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.