PubChemLite - 35690-12-1 (C27H43BrNO3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC(C1C2)CCOCC[N+]3(CCCCC3)CC4=CC(=C(C=C4Br)OC)OC)C

InChI

InChI=1S/C27H43BrNO3/c1-27(2)22-9-8-20(23(27)17-22)10-14-32-15-13-29(11-6-5-7-12-29)19-21-16-25(30-3)26(31-4)18-24(21)28/h16,18,20,22-23H,5-15,17,19H2,1-4H3/q+1

InChIKey

ZERDYOBPZMDPCR-UHFFFAOYSA-N

Compound name

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]piperidin-1-ium

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]+	509.24988	221.8
[M+Na]+	531.23182	224.7
[M-H]-	507.23532	225.5
[M+NH4]+	526.27642	232.4
[M+K]+	547.20576	212.0
[M+H-H2O]+	491.23986	216.7
[M+HCOO]-	553.24080	224.8
[M+CH3COO]-	567.25645	236.7
[M+Na-2H]-	529.21727	225.8
[M]+	508.24205	249.8
[M]-	508.24315	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.24988

221.8

[M+Na]+

531.23182

224.7

[M-H]-

507.23532

225.5

[M+NH4]+

526.27642

232.4

[M+K]+

547.20576

212.0

[M+H-H2O]+

491.23986

216.7

[M+HCOO]-

553.24080

224.8

[M+CH3COO]-

567.25645

236.7

[M+Na-2H]-

529.21727

225.8

[M]+

508.24205

249.8

[M]-

508.24315

249.8

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

35690-12-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe