CID 486654

11-(n-{2-[(4s,2r,3r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)(2h-3,4,5,6-tetrahydropyran-2-yloxy)]ethyl}-n-(8,9,10,11,12,13,14,15,15,15-decafluoropentadecyl)carbamoyl)undecanoic acid

Structural Information

Molecular Formula
C35H57F10NO9
SMILES
C(CCCCCC(=O)O)CCCCC(=O)N(CCCCCCCC(C(C(C(C(C(C(C(F)(F)F)F)F)F)F)F)F)F)CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C35H57F10NO9/c36-21(25(37)26(38)27(39)28(40)29(41)33(42)35(43,44)45)14-10-6-5-9-13-17-46(18-19-54-34-32(53)31(52)30(51)22(20-47)55-34)23(48)15-11-7-3-1-2-4-8-12-16-24(49)50/h21-22,25-34,47,51-53H,1-20H2,(H,49,50)/t21?,22-,25?,26?,27?,28?,29?,30+,31+,32-,33?,34-/m1/s1
InChIKey
UWXCSNSQJRMDFY-BBLJPNTDSA-N
Compound name
12-[8,9,10,11,12,13,14,15,15,15-decafluoropentadecyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

825.3874 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.39468 268.9
[M+Na]+ 848.37662 274.2
[M-H]- 824.38012 274.5
[M+NH4]+ 843.42122 280.3
[M+K]+ 864.35056 282.1
[M+H-H2O]+ 808.38466 269.6
[M+HCOO]- 870.38560 256.8
[M+CH3COO]- 884.40125 296.0
[M+Na-2H]- 846.36207 254.7
[M]+ 825.38685 257.7
[M]- 825.38795 257.7
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

No patent data available for this compound.