PubChemLite - 851942-89-7 (C42H36F6N)

Structural Information

Molecular Formula

SMILES

CCCC[N+]1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=C(C(=C4)F)F)F)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=C(C(=C7)F)F)F)CCCC

InChI

InChI=1S/C42H36F6N/c1-3-5-15-49(16-6-4-2)23-33-31(27-19-35(43)41(47)36(44)20-27)17-25-11-7-9-13-29(25)39(33)40-30-14-10-8-12-26(30)18-32(34(40)24-49)28-21-37(45)42(48)38(46)22-28/h7-14,17-22H,3-6,15-16,23-24H2,1-2H3/q+1

InChIKey

SKWHGISTYZJJIH-UHFFFAOYSA-N

Compound name

13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

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]+	669.28248	225.4
[M+Na]+	691.26442	236.3
[M+NH4]+	686.30902	230.0
[M+K]+	707.23836	226.9
[M-H]-	667.26792	226.9
[M+Na-2H]-	689.24987	229.1
[M]+	668.27465	227.9
[M]-	668.27575	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.28248

225.4

[M+Na]+

691.26442

236.3

[M+NH4]+

686.30902

230.0

[M+K]+

707.23836

226.9

[M-H]-

667.26792

226.9

[M+Na-2H]-

689.24987

229.1

[M]+

668.27465

227.9

[M]-

668.27575

227.9

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

851942-89-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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