PubChemLite - Tanimilast (C30H30Cl2F2N2O8S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)O[C@@H](CC2=C(C=[N+](C=C2Cl)[O-])Cl)C3=CC(=C(C=C3)OC(F)F)OCC4CC4)OCC5CC5

InChI

InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1

InChIKey

VCFBPAOSTLMYIV-SANMLTNESA-N

Compound name

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate

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]+	687.11408	208.7
[M+Na]+	709.09602	209.4
[M-H]-	685.09952	215.0
[M+NH4]+	704.14062	198.4
[M+K]+	725.06996	201.2
[M+H-H2O]+	669.10406	204.6
[M+HCOO]-	731.10500	210.0
[M+CH3COO]-	745.12065	258.1
[M+Na-2H]-	707.08147	207.5
[M]+	686.10625	218.1
[M]-	686.10735	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.11408

208.7

[M+Na]+

709.09602

209.4

[M-H]-

685.09952

215.0

[M+NH4]+

704.14062

198.4

[M+K]+

725.06996

201.2

[M+H-H2O]+

669.10406

204.6

[M+HCOO]-

731.10500

210.0

[M+CH3COO]-

745.12065

258.1

[M+Na-2H]-

707.08147

207.5

[M]+

686.10625

218.1

[M]-

686.10735

218.1

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

Tanimilast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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