CID 20836334

94313-84-5

Structural Information

Molecular Formula
C38H50F17N3O6S
SMILES
CCCCCCCC/C=C\CCCCCCCCOC(=O)NC1=C(C=CC(=C1)NC(=O)OCCN(C)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)36(49,50)34(45,46)32(41,42)31(39,40)33(43,44)35(47,48)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)/b12-11-
InChIKey
KNRYNMVWXXLSPN-QXMHVHEDSA-N
Compound name
[(Z)-octadec-9-enyl] N-[5-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

999.3149 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.3222 157.6
[M+Na]+ 1022.3041 157.6
[M+NH4]+ 1017.3487 157.8
[M+K]+ 1038.2781 157.7
[M-H]- 998.30762 157.5
[M+Na-2H]- 1020.2896 157.2
[M]+ 999.31435 157.6
[M]- 999.31545 157.6
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.