CID 53481344

Ganglioside gt3 (d18:1/14:0)

Structural Information

Molecular Formula
C77H134N4O37
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([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[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C77H134N4O37/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-45(90)44(81-54(95)31-29-27-25-23-20-17-15-13-11-9-7-2)40-109-70-63(101)62(100)65(53(39-86)111-70)112-71-64(102)69(59(97)50(36-83)110-71)118-77(74(107)108)34-48(93)57(80-43(5)89)68(117-77)61(99)52(38-85)114-76(73(105)106)33-47(92)56(79-42(4)88)67(116-76)60(98)51(37-84)113-75(72(103)104)32-46(91)55(78-41(3)87)66(115-75)58(96)49(94)35-82/h28,30,44-53,55-71,82-86,90-94,96-102H,6-27,29,31-40H2,1-5H3,(H,78,87)(H,79,88)(H,80,89)(H,81,95)(H,103,104)(H,105,106)(H,107,108)/b30-28+/t44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66?,67?,68?,69-,70+,71-,75+,76+,77-/m0/s1
InChIKey
GERUQPAWBZCUTA-VZAXZDPISA-N
Compound name
(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(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-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1706.8727 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1707.8800 404.1
[M+Na]+ 1729.8619 394.1
[M-H]- 1705.8654 413.8
[M+NH4]+ 1724.9065 401.9
[M+K]+ 1745.8359 392.5
[M+H-H2O]+ 1689.8700 391.5
[M+HCOO]- 1751.8709 399.5
[M+CH3COO]- 1765.8866 398.8
[M+Na-2H]- 1727.8474 443.0
[M]+ 1706.8722 387.4
[M]- 1706.8732 387.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.