CID 466491

Beta.-(1->6)-linked oligosaccharide mimetic, tertamer non-sulfated

Structural Information

Molecular Formula
C43H65N5O24
SMILES
CC(C)(C)OC(=O)NC[C@@H]1[C@H]([C@@H]([C@H](C(O1)C(=O)NCC2[C@H]([C@@H]([C@H](C(O2)C(=O)NCC3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)NCC4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C43H65N5O24/c1-43(2,3)72-42(66)47-14-20-24(52)27(55)31(59)35(70-20)39(63)45-12-18-22(50)25(53)29(57)33(68-18)37(61)44-11-17-21(49)26(54)30(58)34(69-17)38(62)46-13-19-23(51)28(56)32(60)36(71-19)40(64)48-16(41(65)67-4)10-15-8-6-5-7-9-15/h5-9,16-36,49-60H,10-14H2,1-4H3,(H,44,61)(H,45,63)(H,46,62)(H,47,66)(H,48,64)/t16-,17?,18?,19?,20+,21+,22+,23+,24+,25-,26-,27-,28-,29+,30+,31+,32+,33?,34+,35?,36+/m0/s1
InChIKey
IXJIJUDKHQLERS-AJJFVZLGSA-N
Compound name
methyl (2S)-3-phenyl-2-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[[(3R,4S,5S)-3,4,5-trihydroxy-6-[[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1035.402 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.4093 317.6
[M+Na]+ 1058.3912 312.4
[M-H]- 1034.3947 319.5
[M+NH4]+ 1053.4358 317.6
[M+K]+ 1074.3652 315.4
[M+H-H2O]+ 1018.3993 308.2
[M+HCOO]- 1080.4002 317.3
[M+CH3COO]- 1094.4159 319.1
[M+Na-2H]- 1056.3767 355.8
[M]+ 1035.4015 324.4
[M]- 1035.4025 324.4
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.