PubChemLite - 70900-38-8 (C25H30F9N3O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30F9N3O8S/c1-14(2)19(38)44-13-16(4)45-21(40)36-18-12-17(9-8-15(18)3)35-20(39)43-11-7-6-10-37(5)46(41,42)25(33,34)23(28,29)22(26,27)24(30,31)32/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,35,39)(H,36,40)

InChIKey

XQSZCZOJXPNZGJ-UHFFFAOYSA-N

Compound name

2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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]+	704.16828	223.3
[M+Na]+	726.15022	234.6
[M-H]-	702.15372	239.8
[M+NH4]+	721.19482	242.1
[M+K]+	742.12416	237.1
[M+H-H2O]+	686.15826	218.7
[M+HCOO]-	748.15920	229.8
[M+CH3COO]-	762.17485	277.4
[M+Na-2H]-	724.13567	217.3
[M]+	703.16045	220.6
[M]-	703.16155	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.16828

223.3

[M+Na]+

726.15022

234.6

[M-H]-

702.15372

239.8

[M+NH4]+

721.19482

242.1

[M+K]+

742.12416

237.1

[M+H-H2O]+

686.15826

218.7

[M+HCOO]-

748.15920

229.8

[M+CH3COO]-

762.17485

277.4

[M+Na-2H]-

724.13567

217.3

[M]+

703.16045

220.6

[M]-

703.16155

220.6

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

70900-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe