PubChemLite - Bms-8 (C27H28BrNO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=CC=CC=C2)COC3=C(C=C(C=C3)CN4CCCCC4C(=O)O)Br

InChI

InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)

InChIKey

QRXBPPWUGITQLE-UHFFFAOYSA-N

Compound name

1-[[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

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]+	494.13255	215.3
[M+Na]+	516.11449	221.0
[M-H]-	492.11799	225.8
[M+NH4]+	511.15909	223.3
[M+K]+	532.08843	208.2
[M+H-H2O]+	476.12253	210.5
[M+HCOO]-	538.12347	227.6
[M+CH3COO]-	552.13912	223.4
[M+Na-2H]-	514.09994	213.6
[M]+	493.12472	230.8
[M]-	493.12582	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.13255

215.3

[M+Na]+

516.11449

221.0

[M-H]-

492.11799

225.8

[M+NH4]+

511.15909

223.3

[M+K]+

532.08843

208.2

[M+H-H2O]+

476.12253

210.5

[M+HCOO]-

538.12347

227.6

[M+CH3COO]-

552.13912

223.4

[M+Na-2H]-

514.09994

213.6

[M]+

493.12472

230.8

[M]-

493.12582

230.8

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

Bms-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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