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 368.0
[M+Na]+ 1414.4965 361.0
[M-H]- 1390.5000 377.1
[M+NH4]+ 1409.5411 367.7
[M+K]+ 1430.4705 363.1
[M+H-H2O]+ 1374.5046 363.3
[M+HCOO]- 1436.5055 366.1
[M+CH3COO]- 1450.5212 366.3
[M+Na-2H]- 1412.4820 404.9
[M]+ 1391.5068 356.5
[M]- 1391.5078 356.5
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.