CID 91852328

Chebi:152543

Structural Information

Molecular Formula
C40H68N2O29
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O
InChI
InChI=1S/C40H68N2O29/c1-9-19(49)25(55)28(58)37(61-9)70-33-27(57)21(51)13(5-43)65-39(33)68-31-18(42-12(4)48)36(64-14(6-44)22(31)52)69-32-23(53)15(7-45)66-40(34(32)71-38-29(59)26(56)20(50)10(2)62-38)67-30-16(8-46)63-35(60)17(24(30)54)41-11(3)47/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-/m0/s1
InChIKey
FEZUNWSDGGPZME-HZCAEVAOSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.3907 Da
Monoisotopic Mass

-10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.3980 307.7
[M+Na]+ 1063.3799 305.5
[M-H]- 1039.3834 305.7
[M+NH4]+ 1058.4245 307.9
[M+K]+ 1079.3539 308.6
[M+H-H2O]+ 1023.3880 311.5
[M+HCOO]- 1085.3889 308.0
[M+CH3COO]- 1099.4046 310.2
[M+Na-2H]- 1061.3654 342.7
[M]+ 1040.3902 306.1
[M]- 1040.3912 306.1
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.