PubChemLite - Bdbm1942 (C43H48N4O8S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)[C@H](CC5=CN(C=N5)S(=O)(=O)C6=CC=C(C=C6)C)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C43H48N4O8S/c1-6-29(21-28-11-8-7-9-12-28)37-24-36(48)39(41(50)54-37)38(30-17-18-30)31-13-10-14-32(22-31)45-40(49)35(46-42(51)55-43(3,4)5)23-33-25-47(26-44-33)56(52,53)34-19-15-27(2)16-20-34/h7-16,19-20,22,24-26,29-30,35,38,48H,6,17-18,21,23H2,1-5H3,(H,45,49)(H,46,51)/t29?,35-,38?/m0/s1

InChIKey

PFVKUKWMVXMJNL-AVNRGTKPSA-N

Compound name

tert-butyl N-[(2S)-1-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]anilino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamate

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]+	781.32658	261.1
[M+Na]+	803.30852	259.8
[M-H]-	779.31202	274.6
[M+NH4]+	798.35312	248.0
[M+K]+	819.28246	258.2
[M+H-H2O]+	763.31656	252.2
[M+HCOO]-	825.31750	267.9
[M+CH3COO]-	839.33315	290.4
[M+Na-2H]-	801.29397	258.9
[M]+	780.31875	269.6
[M]-	780.31985	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.32658

261.1

[M+Na]+

803.30852

259.8

[M-H]-

779.31202

274.6

[M+NH4]+

798.35312

248.0

[M+K]+

819.28246

258.2

[M+H-H2O]+

763.31656

252.2

[M+HCOO]-

825.31750

267.9

[M+CH3COO]-

839.33315

290.4

[M+Na-2H]-

801.29397

258.9

[M]+

780.31875

269.6

[M]-

780.31985

269.6

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

Bdbm1942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe