PubChemLite - 68298-74-8 (C26H28F13N3O8S)

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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C26H28F13N3O8S/c1-6-42(51(46,47)26(38,39)24(33,34)22(29,30)21(27,28)23(31,32)25(35,36)37)9-10-48-19(44)40-16-8-7-14(4)17(11-16)41-20(45)50-15(5)12-49-18(43)13(2)3/h7-8,11,15H,2,6,9-10,12H2,1,3-5H3,(H,40,44)(H,41,45)

InChIKey

XCLCXQRFYCAXDN-UHFFFAOYSA-N

Compound name

2-[[5-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)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]+	790.14628	230.2
[M+Na]+	812.12822	240.0
[M-H]-	788.13172	249.6
[M+NH4]+	807.17282	250.7
[M+K]+	828.10216	246.7
[M+H-H2O]+	772.13626	222.5
[M+HCOO]-	834.13720	236.8
[M+CH3COO]-	848.15285	287.1
[M+Na-2H]-	810.11367	224.9
[M]+	789.13845	228.3
[M]-	789.13955	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.14628

230.2

[M+Na]+

812.12822

240.0

[M-H]-

788.13172

249.6

[M+NH4]+

807.17282

250.7

[M+K]+

828.10216

246.7

[M+H-H2O]+

772.13626

222.5

[M+HCOO]-

834.13720

236.8

[M+CH3COO]-

848.15285

287.1

[M+Na-2H]-

810.11367

224.9

[M]+

789.13845

228.3

[M]-

789.13955

228.3

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

68298-74-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe