CID 90659830

Laccer(d18:1/24:1(15z))

Structural Information

Molecular Formula
C54H101NO13
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)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-/m0/s1
InChIKey
MKOKWBRPIBQYJJ-WZBOJYASSA-N
Compound name
(Z)-N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,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
3
Annotation Hits

236
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 319.3
[M+Na]+ 994.71652 316.6
[M-H]- 970.72002 312.2
[M+NH4]+ 989.76112 314.1
[M+K]+ 1010.6905 321.7
[M+H-H2O]+ 954.72456 315.7
[M+HCOO]- 1016.7255 321.0
[M+CH3COO]- 1030.7412 323.2
[M+Na-2H]- 992.70197 336.5
[M]+ 971.72675 313.7
[M]- 971.72785 313.7
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

patents stripe