Ganglioside gd3 (d18:0/25:0) (C77H141N3O29)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=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/C77H141N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h51-58,60-73,81-84,87-90,92-97H,5-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1

InChIKey

GFTUPVKKWGGVQG-IEFFFGRCSA-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-(pentacosanoylamino)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]+	1572.972376	391.3
[M+Na]+	1594.954318	383.7
[M-H]-	1570.957824	395.9
[M+NH4]+	1589.998923	389.6
[M+K]+	1610.928258	380.4
[M+H-H2O]+	1554.962360	379.2
[M+HCOO]-	1616.963301	387.7
[M+CH3COO]-	1630.978951	387.7
[M+Na-2H]-	1592.939766	430.2
[M]+	1571.96455142	386.9
[M]-	1571.96564858	386.9

Ganglioside gd3 (d18:0/25:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe