CID 20836334

Einecs 304-984-5

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
3
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 265.5
[M+Na]+ 1022.3041 271.4
[M-H]- 998.30762 278.8
[M+NH4]+ 1017.3487 281.9
[M+K]+ 1038.2781 284.6
[M+H-H2O]+ 982.31216 252.8
[M+HCOO]- 1044.3131 274.3
[M+CH3COO]- 1058.3288 314.7
[M+Na-2H]- 1020.2896 256.2
[M]+ 999.31435 263.8
[M]- 999.31545 263.8
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.