CID 6481855

Ii-galser[c16][f6c11] (l)

Structural Information

Molecular Formula
C42H69F13N2O8
SMILES
CCCCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C42H69F13N2O8/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-26-56-35(63)29(28-64-36-34(62)33(61)32(60)30(27-58)65-36)57-31(59)24-21-18-15-12-13-16-19-22-25-37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h29-30,32-34,36,58,60-62H,2-28H2,1H3,(H,56,63)(H,57,59)/t29-,30+,32-,33-,34+,36+/m0/s1
InChIKey
HKARYQXPHKESCP-JSPBCERPSA-N
Compound name
12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoro-N-[(2S)-1-(hexadecylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]heptadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

976.4846 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.49188 271.6
[M+Na]+ 999.47382 272.7
[M-H]- 975.47732 278.2
[M+NH4]+ 994.51842 278.2
[M+K]+ 1015.4478 286.2
[M+H-H2O]+ 959.48186 259.5
[M+HCOO]- 1021.4828 275.0
[M+CH3COO]- 1035.4985 316.3
[M+Na-2H]- 997.45927 255.2
[M]+ 976.48405 264.8
[M]- 976.48515 264.8
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.