Sm 255 (C30H42N2O2)

Structural Information

Molecular Formula

SMILES

C[N+]1(C2CCC1CC(C2)O)CC3=CC=C(C=C3)C4=CC=C(C=C4)C[N+]5(C6CCC5CC(C6)O)C

InChI

InChI=1S/C30H42N2O2/c1-31(25-11-12-26(31)16-29(33)15-25)19-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-32(2)27-13-14-28(32)18-30(34)17-27/h3-10,25-30,33-34H,11-20H2,1-2H3/q+2

InChIKey

MKCOHEHOTZLXAV-UHFFFAOYSA-N

Compound name

8-[[4-[4-[(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

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]+	463.331896	219.6
[M+Na]+	485.313838	221.6
[M-H]-	461.317344	224.6
[M+NH4]+	480.358443	233.1
[M+K]+	501.287778	202.1
[M+H-H2O]+	445.321880	213.2
[M+HCOO]-	507.322821	223.3
[M+CH3COO]-	521.338471	219.6
[M+Na-2H]-	483.299286	218.4
[M]+	462.32407142	210.2
[M]-	462.32516858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.331896

219.6

[M+Na]+

485.313838

221.6

[M-H]-

461.317344

224.6

[M+NH4]+

480.358443

233.1

[M+K]+

501.287778

202.1

[M+H-H2O]+

445.321880

213.2

[M+HCOO]-

507.322821

223.3

[M+CH3COO]-

521.338471

219.6

[M+Na-2H]-

483.299286

218.4

[M]+

462.32407142

210.2

[M]-

462.32516858

210.2

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

Sm 255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe