CID 172642653

Prototype ganglioside

Structural Information

Molecular Formula
C73H133N3O29
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]2C([C@H]([C@H](C(O2)CO)O[C@H]3C([C@H]([C@H](C(O3)CO)O)O[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O)NC(=O)C)O[C@@]5(CC([C@H](C(O5)C([C@@H](CO)O)O)NC(=O)C)O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C73H133N3O29/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-53(87)76-45(46(84)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-96-70-62(94)60(92)64(51(40-80)99-70)101-72-63(95)68(105-73(5)36-47(85)54(74-43(3)82)67(104-73)56(88)48(86)37-77)65(52(41-81)100-72)102-69-55(75-44(4)83)66(58(90)50(39-79)97-69)103-71-61(93)59(91)57(89)49(38-78)98-71/h32,34,45-52,54-72,77-81,84-86,88-95H,6-31,33,35-42H2,1-5H3,(H,74,82)(H,75,83)(H,76,87)/b34-32+/t45-,46+,47?,48+,49?,50?,51?,52?,54+,55?,56?,57-,58-,59-,60+,61?,62?,63?,64+,65-,66+,67?,68+,69-,70+,71-,72-,73+/m0/s1
InChIKey
USXWBMYSFSHUDD-ZSIGBOPLSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1515.9025 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1516.909776 386.6
[M+Na]+ 1538.891718 381.5
[M-H]- 1514.895224 389.1
[M+NH4]+ 1533.936323 385.7
[M+K]+ 1554.865658 380.1
[M+H-H2O]+ 1498.899760 380.4
[M+HCOO]- 1560.900701 384.0
[M+CH3COO]- 1574.916351 384.1
[M+Na-2H]- 1536.877166 425.7
[M]+ 1515.90195142 383.2
[M]- 1515.90304858 383.2
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.