PubChemLite - 2-[[[[5-[[[4-[[(heptadecafluorooctyl)sulfonyl]methylamino]butoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl-2-methylpropenoate (C29H30F17N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)OCCCCNCS(=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)NC(=O)OC(C)COC(=O)C(=C)C

InChI

InChI=1S/C29H30F17N3O8S/c1-14(2)19(50)56-12-16(4)57-21(52)49-18-11-17(8-7-15(18)3)48-20(51)55-10-6-5-9-47-13-58(53,54)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h7-8,11,16,47H,1,5-6,9-10,12-13H2,2-4H3,(H,48,51)(H,49,52)

InChIKey

GTJOXUVLBSSMBG-UHFFFAOYSA-N

Compound name

2-[[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylmethylamino)butoxycarbonylamino]-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]+	904.15548	240.7
[M+Na]+	926.13742	247.4
[M-H]-	902.14092	260.0
[M+NH4]+	921.18202	259.1
[M+K]+	942.11136	258.1
[M+H-H2O]+	886.14546	229.0
[M+HCOO]-	948.14640	247.3
[M+CH3COO]-	962.16205	296.8
[M+Na-2H]-	924.12287	234.8
[M]+	903.14765	238.8
[M]-	903.14875	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

904.15548

240.7

[M+Na]+

926.13742

247.4

[M-H]-

902.14092

260.0

[M+NH4]+

921.18202

259.1

[M+K]+

942.11136

258.1

[M+H-H2O]+

886.14546

229.0

[M+HCOO]-

948.14640

247.3

[M+CH3COO]-

962.16205

296.8

[M+Na-2H]-

924.12287

234.8

[M]+

903.14765

238.8

[M]-

903.14875

238.8

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

2-[[[[5-[[[4-[[(heptadecafluorooctyl)sulfonyl]methylamino]butoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl-2-methylpropenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe