CID 53481135

Ganglioside gd3 (d18:0/18:0)

Structural Information

Molecular Formula
C70H127N3O29
SMILES
CCCCCCCCCCCCCCCCCC(=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/C70H127N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h44-51,53-66,74-77,80-83,85-90H,5-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1
InChIKey
FJMABRAWCVMJNO-DJBDXNLDSA-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-(octadecanoylamino)octadecoxy]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
2
Annotation Hits

0
References

0
Patents

1473.8555 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1474.8628 382.4
[M+Na]+ 1496.8447 384.5
[M+NH4]+ 1491.8893 386.5
[M+K]+ 1512.8187 381.4
[M-H]- 1472.8482 381.9
[M+Na-2H]- 1494.8302 408.7
[M]+ 1473.8550 386.4
[M]- 1473.8560 386.4
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.