CID 90659841

Laccer(d18:1/26:1(17z))

Structural Information

Molecular Formula
C56H105NO13
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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1
InChIKey
ZUFRMROYCSRBIP-TWQSLPFBSA-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]hexacos-17-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

236
References

2
Patents

999.7586 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.7659 325.0
[M+Na]+ 1022.7478 322.0
[M-H]- 998.75132 317.1
[M+NH4]+ 1017.7924 319.8
[M+K]+ 1038.7218 327.8
[M+H-H2O]+ 982.75586 321.2
[M+HCOO]- 1044.7568 325.9
[M+CH3COO]- 1058.7725 327.9
[M+Na-2H]- 1020.7333 342.0
[M]+ 999.75805 319.7
[M]- 999.75915 319.7
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