CID 163358864

Iv(3)galnacalpha-gb4cer

Structural Information

Molecular Formula
C53H93N3O28
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)NC(=O)C)O)O)O)O)O)NC=O)O
InChI
InChI=1S/C53H93N3O28/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(65)27(54-24-62)23-75-51-42(72)40(70)45(32(21-60)79-51)81-52-43(73)41(71)46(33(22-61)80-52)82-53-44(74)48(38(68)31(20-59)78-53)84-50-35(56-26(3)64)47(37(67)30(19-58)77-50)83-49-34(55-25(2)63)39(69)36(66)29(18-57)76-49/h16-17,24,27-53,57-61,65-74H,4-15,18-23H2,1-3H3,(H,54,62)(H,55,63)(H,56,64)/b17-16+/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52-,53-/m0/s1
InChIKey
VIGJOXWNDYZZLO-OMSKPVCCSA-N
Compound name
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1219.5946 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1220.6019 340.7
[M+Na]+ 1242.5838 336.1
[M-H]- 1218.5873 339.8
[M+NH4]+ 1237.6284 339.8
[M+K]+ 1258.5578 338.3
[M+H-H2O]+ 1202.5919 338.1
[M+HCOO]- 1264.5928 339.2
[M+CH3COO]- 1278.6085 340.5
[M+Na-2H]- 1240.5693 377.0
[M]+ 1219.5941 337.5
[M]- 1219.5951 337.5
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.