CID 20057289

Neu5ac-alpha2->3gal-beta1->4glc-beta1->1'cer(d18:1/24:1

Structural Information

Molecular Formula
C65H118N2O21
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@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCC/C=C\CCCCCCCCC)O
InChI
InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h19-20,36,38,46-51,53-63,68-70,72-74,76-80H,4-18,21-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b20-19-,38-36-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60-,61-,62+,63-,65-/m0/s1
InChIKey
BGMMKNTYKZAIDF-DJCHRBTISA-N
Compound name
(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(Z,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-14-enoyl]amino]octadec-4-enoxy]oxan-3-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

1262.8228 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1263.8301 348.3
[M+Na]+ 1285.8120 343.9
[M-H]- 1261.8155 347.7
[M+NH4]+ 1280.8566 347.1
[M+K]+ 1301.7860 339.3
[M+H-H2O]+ 1245.8201 336.0
[M+HCOO]- 1307.8210 346.4
[M+CH3COO]- 1321.8367 347.7
[M+Na-2H]- 1283.7975 382.7
[M]+ 1262.8223 352.1
[M]- 1262.8233 352.1
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.