PubChemLite - 120466-20-8 (C25H37BrN2O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2CC3CN(CC(C2)C34CCCCC4)S(=O)(=O)C5=CC(=CC=C5)Br

InChI

InChI=1S/C25H37BrN2O2S/c26-23-10-7-11-24(14-23)31(29,30)28-18-21-16-27(15-20-8-3-1-4-9-20)17-22(19-28)25(21)12-5-2-6-13-25/h7,10-11,14,20-22H,1-6,8-9,12-13,15-19H2

InChIKey

DMQXYOYTOUHHPS-UHFFFAOYSA-N

Compound name

3-(3-bromophenyl)sulfonyl-7-(cyclohexylmethyl)spiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclohexane]

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]+	509.18318	209.2
[M+Na]+	531.16512	211.6
[M-H]-	507.16862	216.2
[M+NH4]+	526.20972	219.7
[M+K]+	547.13906	199.7
[M+H-H2O]+	491.17316	205.9
[M+HCOO]-	553.17410	207.4
[M+CH3COO]-	567.18975	214.9
[M+Na-2H]-	529.15057	209.2
[M]+	508.17535	217.8
[M]-	508.17645	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.18318

209.2

[M+Na]+

531.16512

211.6

[M-H]-

507.16862

216.2

[M+NH4]+

526.20972

219.7

[M+K]+

547.13906

199.7

[M+H-H2O]+

491.17316

205.9

[M+HCOO]-

553.17410

207.4

[M+CH3COO]-

567.18975

214.9

[M+Na-2H]-

529.15057

209.2

[M]+

508.17535

217.8

[M]-

508.17645

217.8

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

120466-20-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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