PubChemLite - Bdbm1178 (C29H31N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN(C=N5)C)O

InChI

InChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3

InChIKey

AJPKIPJBVMYDNN-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]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]+	534.20568	218.8
[M+Na]+	556.18762	225.3
[M-H]-	532.19112	231.4
[M+NH4]+	551.23222	216.6
[M+K]+	572.16156	219.7
[M+H-H2O]+	516.19566	209.8
[M+HCOO]-	578.19660	231.5
[M+CH3COO]-	592.21225	245.6
[M+Na-2H]-	554.17307	217.1
[M]+	533.19785	225.7
[M]-	533.19895	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.20568

218.8

[M+Na]+

556.18762

225.3

[M-H]-

532.19112

231.4

[M+NH4]+

551.23222

216.6

[M+K]+

572.16156

219.7

[M+H-H2O]+

516.19566

209.8

[M+HCOO]-

578.19660

231.5

[M+CH3COO]-

592.21225

245.6

[M+Na-2H]-

554.17307

217.1

[M]+

533.19785

225.7

[M]-

533.19895

225.7

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

Bdbm1178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe