CID 22833677

127783-56-6

Structural Information

Molecular Formula
C53H89N3O39
SMILES
CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COC4CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)O)OC5C(C(C(C(O5)CO)O)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)O
InChI
InChI=1S/C53H89N3O39/c1-14-31(72)37(78)38(79)49(85-14)90-41(22(70)9-59)42(23(71)10-60)91-50-39(80)46(34(75)24(11-61)86-50)93-48-30(56-17(4)65)44(36(77)26(88-48)13-84-27-5-18(66)28(54-15(2)63)43(89-27)32(73)20(68)7-57)92-51-40(81)47(35(76)25(12-62)87-51)95-53(52(82)83)6-19(67)29(55-16(3)64)45(94-53)33(74)21(69)8-58/h9,14,18-51,57-58,60-62,66-81H,5-8,10-13H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,82,83)
InChIKey
KJKXUFHSXFKOSF-UHFFFAOYSA-N
Compound name
5-acetamido-2-[2-[5-acetamido-2-[[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[1,2,5-trihydroxy-6-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1391.5073 Da
Monoisotopic Mass

-14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1392.5146 348.0
[M+Na]+ 1414.4965 350.9
[M+NH4]+ 1409.5411 353.0
[M+K]+ 1430.4705 349.6
[M-H]- 1390.5000 348.7
[M+Na-2H]- 1412.4820 378.9
[M]+ 1391.5068 352.6
[M]- 1391.5078 352.6
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.