Ganglioside gd3 (d18:0/24:0) (C76H139N3O29)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C76H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h50-57,59-72,80-83,86-89,91-96H,5-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/t50-,51+,52-,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1

InChIKey

QXBYEMDRSHMHKK-SDIBTWRZSA-N

Compound name

(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1558.956776	389.3
[M+Na]+	1580.938718	381.7
[M-H]-	1556.942224	394.0
[M+NH4]+	1575.983323	387.7
[M+K]+	1596.912658	378.5
[M+H-H2O]+	1540.946760	377.3
[M+HCOO]-	1602.947701	385.8
[M+CH3COO]-	1616.963351	385.9
[M+Na-2H]-	1578.924166	428.2
[M]+	1557.94895142	385.1
[M]-	1557.95004858	385.1

Ganglioside gd3 (d18:0/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe