Ganglioside gm2 (d18:1/26:0) (C75H137N3O26)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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)NC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/b41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1

InChIKey

MSUCTRZPJLOZLE-KKBFWMGOSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1496.956276	386.1
[M+Na]+	1518.938218	380.1
[M-H]-	1494.941724	388.0
[M+NH4]+	1513.982823	384.7
[M+K]+	1534.912158	377.3
[M+H-H2O]+	1478.946260	375.8
[M+HCOO]-	1540.947201	383.0
[M+CH3COO]-	1554.962851	383.3
[M+Na-2H]-	1516.923666	424.4
[M]+	1495.94845142	385.1
[M]-	1495.94954858	385.1

Ganglioside gm2 (d18:1/26:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe