CID 97971944

Dtxsid90896131

Structural Information

Molecular Formula
C12H6F17NO3
SMILES
C[C@@H](C(=O)O)NC(=O)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
InChI
InChI=1S/C12H6F17NO3/c1-2(3(31)32)30-4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1H3,(H,30,33)(H,31,32)/t2-/m0/s1
InChIKey
JPRMXDQLEYNVJM-REOHCLBHSA-N
Compound name
(2S)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

535.0076 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.01488 174.6
[M+Na]+ 557.99682 181.3
[M-H]- 534.00032 187.2
[M+NH4]+ 553.04142 186.1
[M+K]+ 573.97076 189.4
[M+H-H2O]+ 518.00486 164.1
[M+HCOO]- 580.00580 187.1
[M+CH3COO]- 594.02145 242.3
[M+Na-2H]- 555.98227 173.9
[M]+ 535.00705 170.3
[M]- 535.00815 170.3
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.