CID 3018049

70900-35-5

Structural Information

Molecular Formula
C28H30F15N3O8S
SMILES
CC1=C(C=C(C=C1)NC(=O)OCCCCN(C)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)OC(C)COC(=O)C(=C)C
InChI
InChI=1S/C28H30F15N3O8S/c1-14(2)19(47)53-13-16(4)54-21(49)45-18-12-17(9-8-15(18)3)44-20(48)52-11-7-6-10-46(5)55(50,51)28(42,43)26(37,38)24(33,34)22(29,30)23(31,32)25(35,36)27(39,40)41/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,44,48)(H,45,49)
InChIKey
KRFXHCMETSLMGI-UHFFFAOYSA-N
Compound name
2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

853.1514 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.15868 239.9
[M+Na]+ 876.14062 248.6
[M-H]- 852.14412 260.0
[M+NH4]+ 871.18522 260.9
[M+K]+ 892.11456 257.8
[M+H-H2O]+ 836.14866 230.7
[M+HCOO]- 898.14960 245.9
[M+CH3COO]- 912.16525 294.5
[M+Na-2H]- 874.12607 234.4
[M]+ 853.15085 238.6
[M]- 853.15195 238.6
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.