CID 145944470

Chebi:145985

Structural Information

Molecular Formula
C41H70N2O25
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[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)NC(=O)C)OCCCCCCCCC(=O)OC)CO)O)O)O
InChI
InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)65-33-23(16-46)64-37(61-12-10-8-6-5-7-9-11-24(51)60-4)26(43-19(3)48)35(33)66-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1
InChIKey
MRVHODPGJNSPTI-KYXCDNDQSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-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

990.42676 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.43404 295.1
[M+Na]+ 1013.4160 295.7
[M+NH4]+ 1008.4606 297.0
[M+K]+ 1029.3899 298.8
[M-H]- 989.41948 290.9
[M+Na-2H]- 1011.4014 320.9
[M]+ 990.42621 295.8
[M]- 990.42731 295.8
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.