CID 52931264

C16 dhlaccer

Structural Information

Molecular Formula
C46H89NO13
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]2C([C@H]([C@H](C(O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C46H89NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h34-37,39-46,48-50,52-56H,3-33H2,1-2H3,(H,47,51)/t34-,35+,36?,37?,39-,40-,41+,42?,43?,44+,45+,46-/m0/s1
InChIKey
CBEYGTIUKNFYAE-FHUYTGBCSA-N
Compound name
N-[(2S,3R)-1-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

863.63336 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.64064 290.3
[M+Na]+ 886.62258 290.3
[M-H]- 862.62608 284.9
[M+NH4]+ 881.66718 296.1
[M+K]+ 902.59652 284.9
[M+H-H2O]+ 846.63062 277.7
[M+HCOO]- 908.63156 304.8
[M+CH3COO]- 922.64721 304.9
[M+Na-2H]- 884.60803 317.6
[M]+ 863.63281 294.9
[M]- 863.63391 294.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.