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]+ 1516.9098 386.6
[M+Na]+ 1538.8917 381.5
[M-H]- 1514.8952 389.1
[M+NH4]+ 1533.9363 385.7
[M+K]+ 1554.8657 380.1
[M+H-H2O]+ 1498.8998 380.4
[M+HCOO]- 1560.9007 384.0
[M+CH3COO]- 1574.9164 384.1
[M+Na-2H]- 1536.8772 425.7
[M]+ 1515.9020 383.2
[M]- 1515.9030 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.