CID 165362593

Dtxsid601349003

Structural Information

Molecular Formula
C20H20F15N3O7S
SMILES
C(CC(=O)NC(CS/C(=C\CO)/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N
InChI
InChI=1S/C20H20F15N3O7S/c21-14(22,15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35)9(3-4-39)46-6-8(12(43)37-5-11(41)42)38-10(40)2-1-7(36)13(44)45/h3,7-8,39H,1-2,4-6,36H2,(H,37,43)(H,38,40)(H,41,42)(H,44,45)/b9-3-
InChIKey
GDHKCTTYXGATBF-OQFOIZHKSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-hydroxydec-2-en-3-yl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.07825 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.08553 207.0
[M+Na]+ 754.06747 211.6
[M-H]- 730.07097 223.2
[M+NH4]+ 749.11207 217.9
[M+K]+ 770.04141 220.9
[M+H-H2O]+ 714.07551 194.6
[M+HCOO]- 776.07645 201.2
[M+CH3COO]- 790.09210 270.4
[M+Na-2H]- 752.05292 201.1
[M]+ 731.07770 198.0
[M]- 731.07880 198.0
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.