PubChemLite - 8-(p-isopropylbenzyl)atropinium bromide (C27H36NO3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

InChI

InChI=1S/C27H36NO3/c1-19(2)21-11-9-20(10-12-21)17-28(3)23-13-14-24(28)16-25(15-23)31-27(30)26(18-29)22-7-5-4-6-8-22/h4-12,19,23-26,29H,13-18H2,1-3H3/q+1/t23-,24+,25?,26?,28?

InChIKey

PNPVYABJRYLWAO-YFPWCPNYSA-N

Compound name

[(1S,5R)-8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

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]+	423.27681	209.7
[M+Na]+	445.25875	211.1
[M-H]-	421.26225	214.6
[M+NH4]+	440.30335	222.0
[M+K]+	461.23269	200.3
[M+H-H2O]+	405.26679	203.1
[M+HCOO]-	467.26773	219.6
[M+CH3COO]-	481.28338	219.8
[M+Na-2H]-	443.24420	207.8
[M]+	422.26898	206.1
[M]-	422.27008	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.27681

209.7

[M+Na]+

445.25875

211.1

[M-H]-

421.26225

214.6

[M+NH4]+

440.30335

222.0

[M+K]+

461.23269

200.3

[M+H-H2O]+

405.26679

203.1

[M+HCOO]-

467.26773

219.6

[M+CH3COO]-

481.28338

219.8

[M+Na-2H]-

443.24420

207.8

[M]+

422.26898

206.1

[M]-

422.27008

206.1

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

8-(p-isopropylbenzyl)atropinium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe