PubChemLite - Schembl5927923 (C34H41Br2ClN4O6S3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCCCC2CCN(CC2)S(=O)(=O)C3=CC(=C(S3)Cl)Br)C4=C(C=C(C=N4)S(=O)(=O)N5CC6=CC=CC=C6CC5CC(=O)O)Br

InChI

InChI=1S/C34H41Br2ClN4O6S3/c35-29-20-32(48-33(29)37)50(46,47)40-15-11-24(12-16-40)6-2-1-5-23-9-13-39(14-10-23)34-30(36)19-28(21-38-34)49(44,45)41-22-26-8-4-3-7-25(26)17-27(41)18-31(42)43/h3-4,7-8,19-21,23-24,27H,1-2,5-6,9-18,22H2,(H,42,43)

InChIKey

AWKNZCZDZOZGST-UHFFFAOYSA-N

Compound name

2-[2-[5-bromo-6-[4-[4-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]butyl]piperidin-1-yl]pyridin-3-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]acetic 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]+	891.03163	208.0
[M+Na]+	913.01357	211.9
[M-H]-	889.01707	216.2
[M+NH4]+	908.05817	207.5
[M+K]+	928.98751	198.5
[M+H-H2O]+	873.02161	218.8
[M+HCOO]-	935.02255	195.9
[M+CH3COO]-	949.03820	212.4
[M+Na-2H]-	910.99902	211.8
[M]+	890.02380	239.4
[M]-	890.02490	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.03163

208.0

[M+Na]+

913.01357

211.9

[M-H]-

889.01707

216.2

[M+NH4]+

908.05817

207.5

[M+K]+

928.98751

198.5

[M+H-H2O]+

873.02161

218.8

[M+HCOO]-

935.02255

195.9

[M+CH3COO]-

949.03820

212.4

[M+Na-2H]-

910.99902

211.8

[M]+

890.02380

239.4

[M]-

890.02490

239.4

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

Schembl5927923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe