PubChemLite - 70900-37-7 (C26H30F11N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)OCCCCN(C)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)OC(C)COC(=O)C(=C)C

InChI

InChI=1S/C26H30F11N3O8S/c1-14(2)19(41)47-13-16(4)48-21(43)39-18-12-17(9-8-15(18)3)38-20(42)46-11-7-6-10-40(5)49(44,45)26(36,37)24(31,32)22(27,28)23(29,30)25(33,34)35/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,38,42)(H,39,43)

InChIKey

VORMEUUFGOJQNI-UHFFFAOYSA-N

Compound name

2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]butoxycarbonylamino]phenyl]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]+	754.16508	228.0
[M+Na]+	776.14702	238.5
[M-H]-	752.15052	245.9
[M+NH4]+	771.19162	247.7
[M+K]+	792.12096	243.3
[M+H-H2O]+	736.15506	221.8
[M+HCOO]-	798.15600	234.4
[M+CH3COO]-	812.17165	283.8
[M+Na-2H]-	774.13247	222.2
[M]+	753.15725	225.7
[M]-	753.15835	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.16508

228.0

[M+Na]+

776.14702

238.5

[M-H]-

752.15052

245.9

[M+NH4]+

771.19162

247.7

[M+K]+

792.12096

243.3

[M+H-H2O]+

736.15506

221.8

[M+HCOO]-

798.15600

234.4

[M+CH3COO]-

812.17165

283.8

[M+Na-2H]-

774.13247

222.2

[M]+

753.15725

225.7

[M]-

753.15835

225.7

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

70900-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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