PubChemLite - N-[(11bs)-4,5-dihydro-3h-dinaphtho[2,1-c:1',2'-e]azepin-2-yl]trifluoromethanesulfonamide (C23H17F3N2O2S)

Structural Information

Molecular Formula

SMILES

C1C2=C(C3=CC=CC=C3C=C2)C4=C(CN1)C(=CC5=CC=CC=C54)NS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C23H17F3N2O2S/c24-23(25,26)31(29,30)28-20-11-15-6-2-4-8-18(15)22-19(20)13-27-12-16-10-9-14-5-1-3-7-17(14)21(16)22/h1-11,27-28H,12-13H2

InChIKey

FUXIMCCGGZIJJQ-UHFFFAOYSA-N

Compound name

N-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl)-1,1,1-trifluoromethanesulfonamide

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]+	443.10356	197.4
[M+Na]+	465.08550	206.5
[M-H]-	441.08900	199.5
[M+NH4]+	460.13010	208.5
[M+K]+	481.05944	202.9
[M+H-H2O]+	425.09354	189.5
[M+HCOO]-	487.09448	204.3
[M+CH3COO]-	501.11013	204.8
[M+Na-2H]-	463.07095	206.1
[M]+	442.09573	194.1
[M]-	442.09683	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10356

197.4

[M+Na]+

465.08550

206.5

[M-H]-

441.08900

199.5

[M+NH4]+

460.13010

208.5

[M+K]+

481.05944

202.9

[M+H-H2O]+

425.09354

189.5

[M+HCOO]-

487.09448

204.3

[M+CH3COO]-

501.11013

204.8

[M+Na-2H]-

463.07095

206.1

[M]+

442.09573

194.1

[M]-

442.09683

194.1

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

N-[(11bs)-4,5-dihydro-3h-dinaphtho[2,1-c:1',2'-e]azepin-2-yl]trifluoromethanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe