PubChemLite - 68298-72-6 (C28H28F17N3O8S)

Structural Information

Molecular Formula

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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H28F17N3O8S/c1-6-48(9-10-54-19(50)46-16-8-7-14(4)17(11-16)47-20(51)56-15(5)12-55-18(49)13(2)3)57(52,53)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,46,50)(H,47,51)

InChIKey

WUGSPVXFVQZHFC-UHFFFAOYSA-N

Compound name

2-[[5-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamoyloxy]propyl 2-methylprop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	890.13985	243.4
[M+Na]+	912.12179	251.5
[M-H]-	888.12529	264.6
[M+NH4]+	907.16639	264.9
[M+K]+	928.09573	262.2
[M+H-H2O]+	872.12983	233.2
[M+HCOO]-	934.13077	249.6
[M+CH3COO]-	948.14642	296.5
[M+Na-2H]-	910.10724	238.6
[M]+	889.13202	242.6
[M]-	889.13312	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

890.13985

243.4

[M+Na]+

912.12179

251.5

[M-H]-

888.12529

264.6

[M+NH4]+

907.16639

264.9

[M+K]+

928.09573

262.2

[M+H-H2O]+

872.12983

233.2

[M+HCOO]-

934.13077

249.6

[M+CH3COO]-

948.14642

296.5

[M+Na-2H]-

910.10724

238.6

[M]+

889.13202

242.6

[M]-

889.13312

242.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

68298-72-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe