CID 3017842

68298-74-8

Structural Information

Molecular Formula
C26H28F13N3O8S
SMILES
CCN(CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OC(C)COC(=O)C(=C)C)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C26H28F13N3O8S/c1-6-42(51(46,47)26(38,39)24(33,34)22(29,30)21(27,28)23(31,32)25(35,36)37)9-10-48-19(44)40-16-8-7-14(4)17(11-16)41-20(45)50-15(5)12-49-18(43)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,40,44)(H,41,45)
InChIKey
XCLCXQRFYCAXDN-UHFFFAOYSA-N
Compound name
2-[[5-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.139 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.14628 169.0
[M+Na]+ 812.12822 169.6
[M+NH4]+ 807.17282 170.1
[M+K]+ 828.10216 170.3
[M-H]- 788.13172 168.9
[M+Na-2H]- 810.11367 168.0
[M]+ 789.13845 169.4
[M]- 789.13955 169.4
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.