PubChemLite - Schembl7401381 (C24H28BrN3O5S)

Structural Information

Molecular Formula

SMILES

CCC(CCBr)C1=CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O

InChI

InChI=1S/C24H28BrN3O5S/c1-3-15(9-10-25)20-12-19(29)23(24(30)33-20)22(16-7-8-16)17-5-4-6-18(11-17)27-34(31,32)21-13-28(2)14-26-21/h4-6,11-16,22,27,29H,3,7-10H2,1-2H3

InChIKey

FMGIFZHIZCBFOH-UHFFFAOYSA-N

Compound name

N-[3-[[6-(1-bromopentan-3-yl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1-methylimidazole-4-sulfonamide

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]+	550.10058	208.0
[M+Na]+	572.08252	218.1
[M-H]-	548.08602	220.1
[M+NH4]+	567.12712	210.6
[M+K]+	588.05646	205.4
[M+H-H2O]+	532.09056	206.2
[M+HCOO]-	594.09150	219.2
[M+CH3COO]-	608.10715	241.2
[M+Na-2H]-	570.06797	207.9
[M]+	549.09275	233.3
[M]-	549.09385	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.10058

208.0

[M+Na]+

572.08252

218.1

[M-H]-

548.08602

220.1

[M+NH4]+

567.12712

210.6

[M+K]+

588.05646

205.4

[M+H-H2O]+

532.09056

206.2

[M+HCOO]-

594.09150

219.2

[M+CH3COO]-

608.10715

241.2

[M+Na-2H]-

570.06797

207.9

[M]+

549.09275

233.3

[M]-

549.09385

233.3

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

Schembl7401381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe