CID 486655

Monolac

Structural Information

Molecular Formula
C44H83N3O13
SMILES
CCCCCCCCCCCCCC(=O)C(CNC(=O)CCCCCCCCCCCCC)C(=O)NCCNC(=O)C(C(C(CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C44H83N3O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(50)32(29-47-36(52)26-24-22-20-18-16-14-12-10-8-6-4-2)42(57)45-27-28-46-43(58)40(56)41(34(51)30-48)60-44-39(55)38(54)37(53)35(31-49)59-44/h32,34-35,37-41,44,48-49,51,53-56H,3-31H2,1-2H3,(H,45,57)(H,46,58)(H,47,52)/t32?,34?,35-,37+,38+,39-,40?,41?,44+/m1/s1
InChIKey
ZZXDFMZTFBKIDN-HRIOEQGMSA-N
Compound name
3-oxo-2-[(tetradecanoylamino)methyl]-N-[2-[[2,4,5-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]amino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

861.5926 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.59988 286.0
[M+Na]+ 884.58182 283.8
[M-H]- 860.58532 284.4
[M+NH4]+ 879.62642 294.0
[M+K]+ 900.55576 278.9
[M+H-H2O]+ 844.58986 269.1
[M+HCOO]- 906.59080 274.8
[M+CH3COO]- 920.60645 308.8
[M+Na-2H]- 882.56727 317.2
[M]+ 861.59205 300.8
[M]- 861.59315 300.8
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.