CID 21120572

Tris(2-methylpropyl) 3-(2,2,3,3,4,4,4-heptafluorobutanamido)propane-1,1,3-tricarboxylate

Structural Information

Molecular Formula
C22H32F7NO7
SMILES
CC(C)COC(=O)C(CC(C(=O)OCC(C)C)NC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)OCC(C)C
InChI
InChI=1S/C22H32F7NO7/c1-11(2)8-35-16(31)14(17(32)36-9-12(3)4)7-15(18(33)37-10-13(5)6)30-19(34)20(23,24)21(25,26)22(27,28)29/h11-15H,7-10H2,1-6H3,(H,30,34)
InChIKey
FWAHHXBYEZUSRR-UHFFFAOYSA-N
Compound name
tris(2-methylpropyl) 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propane-1,1,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

555.2067 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.21398 212.3
[M+Na]+ 578.19592 222.7
[M-H]- 554.19942 224.7
[M+NH4]+ 573.24052 231.8
[M+K]+ 594.16986 226.8
[M+H-H2O]+ 538.20396 212.4
[M+HCOO]- 600.20490 208.3
[M+CH3COO]- 614.22055 252.8
[M+Na-2H]- 576.18137 207.4
[M]+ 555.20615 209.9
[M]- 555.20725 209.9
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.