CID 165362517

Dtxsid101348705

Structural Information

Molecular Formula
C13H12F11NO4S
SMILES
CC(=O)NC(CS/C(=C\CO)/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C13H12F11NO4S/c1-5(27)25-6(8(28)29)4-30-7(2-3-26)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2,6,26H,3-4H2,1H3,(H,25,27)(H,28,29)/b7-2-
InChIKey
WBUHSFJYUTVBGG-UQCOIBPSSA-N
Compound name
2-acetamido-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.03113 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.03841 180.7
[M+Na]+ 510.02035 186.2
[M-H]- 486.02385 186.4
[M+NH4]+ 505.06495 187.9
[M+K]+ 525.99429 190.4
[M+H-H2O]+ 470.02839 172.9
[M+HCOO]- 532.02933 187.4
[M+CH3COO]- 546.04498 230.4
[M+Na-2H]- 508.00580 175.5
[M]+ 487.03058 176.2
[M]- 487.03168 176.2
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.