CID 3018050

70900-36-6

Structural Information

Molecular Formula
C27H30F13N3O8S
SMILES
CC1=C(C=C(C=C1)NC(=O)OCCCCN(C)S(=O)(=O)C(C(C(C(C(C(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/C27H30F13N3O8S/c1-14(2)19(44)50-13-16(4)51-21(46)42-18-12-17(9-8-15(18)3)41-20(45)49-11-7-6-10-43(5)52(47,48)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,41,45)(H,42,46)
InChIKey
SZKQXLQBQOMQBW-UHFFFAOYSA-N
Compound name
2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

803.1546 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.16188 233.6
[M+Na]+ 826.14382 243.2
[M-H]- 802.14732 252.7
[M+NH4]+ 821.18842 254.1
[M+K]+ 842.11776 250.3
[M+H-H2O]+ 786.15186 225.8
[M+HCOO]- 848.15280 239.8
[M+CH3COO]- 862.16845 289.5
[M+Na-2H]- 824.12927 227.9
[M]+ 803.15405 231.8
[M]- 803.15515 231.8
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.