CID 20057278

Gal-alpha1->4gal-beta1->1'cer(d18:1/24:1

Structural Information

Molecular Formula
C54H101NO13
SMILES
CCCCCCCCCCCCC/C=C\C(C(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)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C54H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h17-18,35,37,42-45,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/b18-17-,37-35-/t42?,43?,44-,45-,47+,48+,49-,50-,51-,52+,53-,54-/m1/s1
InChIKey
MKOKWBRPIBQYJJ-VVCWLIQZSA-N
Compound name
(Z)-N-[(Z)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

971.7273 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.73458 321.1
[M+Na]+ 994.71652 319.5
[M+NH4]+ 989.76112 315.3
[M+K]+ 1010.6905 321.5
[M-H]- 970.72002 312.1
[M+Na-2H]- 992.70197 315.6
[M]+ 971.72675 317.9
[M]- 971.72785 317.9
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.