CID 53480999

Laccer(d18:1/18:1(9z))

Structural Information

Molecular Formula
C48H89NO13
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)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H89NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h17-18,29,31,36-39,41-48,50-52,54-58H,3-16,19-28,30,32-35H2,1-2H3,(H,49,53)/b18-17-,31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
InChIKey
YVBUQOZKCCPFCZ-HSVHIEHGSA-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]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

887.63336 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.64064 292.6
[M+Na]+ 910.62258 292.3
[M-H]- 886.62608 296.8
[M+NH4]+ 905.66718 296.6
[M+K]+ 926.59652 286.8
[M+H-H2O]+ 870.63062 279.7
[M+HCOO]- 932.63156 305.8
[M+CH3COO]- 946.64721 308.6
[M+Na-2H]- 908.60803 319.8
[M]+ 887.63281 297.2
[M]- 887.63391 297.2
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