CID 162345342

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecanoic acid

Structural Information

Molecular Formula
C18H3F33O2
SMILES
C(C(=O)O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H3F33O2/c19-3(20,1-2(52)53)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1H2,(H,52,53)
InChIKey
NGSDHVWJKGDJKK-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.96063 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.96791 224.5
[M+Na]+ 900.94985 226.0
[M-H]- 876.95335 237.8
[M+NH4]+ 895.99445 236.6
[M+K]+ 916.92379 241.9
[M+H-H2O]+ 860.95789 211.1
[M+HCOO]- 922.95883 237.5
[M+CH3COO]- 936.97448 272.7
[M+Na-2H]- 898.93530 227.1
[M]+ 877.96008 221.0
[M]- 877.96118 221.0
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.