PubChemLite - Pinaverium (C26H41BrNO4)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C

InChI

InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1

InChIKey

DDHUTBKXLWCZCO-UHFFFAOYSA-N

Compound name

4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-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]+	511.22918	217.5
[M+Na]+	533.21112	220.6
[M-H]-	509.21462	222.0
[M+NH4]+	528.25572	226.8
[M+K]+	549.18506	209.9
[M+H-H2O]+	493.21916	212.4
[M+HCOO]-	555.22010	220.2
[M+CH3COO]-	569.23575	236.2
[M+Na-2H]-	531.19657	223.0
[M]+	510.22135	247.1
[M]-	510.22245	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22918

217.5

[M+Na]+

533.21112

220.6

[M-H]-

509.21462

222.0

[M+NH4]+

528.25572

226.8

[M+K]+

549.18506

209.9

[M+H-H2O]+

493.21916

212.4

[M+HCOO]-

555.22010

220.2

[M+CH3COO]-

569.23575

236.2

[M+Na-2H]-

531.19657

223.0

[M]+

510.22135

247.1

[M]-

510.22245

247.1

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

Pinaverium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe