CID 53481250

Ganglioside gt1b (d18:0/25:0)

Structural Information

Molecular Formula
C103H182N4O47
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)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)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H](C(O7)[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/C103H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(125)107-61(62(119)42-40-38-36-34-32-30-20-18-16-14-12-10-8-2)55-141-95-83(132)82(131)87(71(53-113)144-95)147-97-85(134)93(154-103(100(139)140)47-65(122)76(106-59(6)118)91(152-103)81(130)70(52-112)149-101(98(135)136)45-63(120)74(104-57(4)116)89(150-101)77(126)66(123)48-108)88(72(54-114)145-97)148-94-60(44-56(3)115)86(79(128)68(50-110)142-94)146-96-84(133)92(80(129)69(51-111)143-96)153-102(99(137)138)46-64(121)75(105-58(5)117)90(151-102)78(127)67(124)49-109/h60-72,74-97,108-114,119-124,126-134H,7-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,125)(H,135,136)(H,137,138)(H,139,140)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88+,89?,90?,91?,92+,93-,94+,95-,96+,97+,101-,102+,103+/m1/s1
InChIKey
DVUKLBZZEFOHTI-PPOXVLJDSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(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-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadecoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2227.1975 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2228.2048 460.8
[M+Na]+ 2250.1867 464.2
[M+NH4]+ 2245.2313 466.1
[M+K]+ 2266.1607 452.0
[M-H]- 2226.1902 464.3
[M+Na-2H]- 2248.1722 484.9
[M]+ 2227.1970 467.3
[M]- 2227.1980 467.3
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.