Ssr240612 free base (C42H52N4O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C

InChI

InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1

InChIKey

QGWIQIAWOCJRPI-WSCVWKGISA-N

Compound name

(2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide

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]+	757.362926	274.2
[M+Na]+	779.344868	269.2
[M-H]-	755.348374	285.7
[M+NH4]+	774.389473	268.0
[M+K]+	795.318808	271.2
[M+H-H2O]+	739.352910	263.7
[M+HCOO]-	801.353851	276.6
[M+CH3COO]-	815.369501	299.4
[M+Na-2H]-	777.330316	269.9
[M]+	756.35510142	278.7
[M]-	756.35619858	278.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.362926

274.2

[M+Na]+

779.344868

269.2

[M-H]-

755.348374

285.7

[M+NH4]+

774.389473

268.0

[M+K]+

795.318808

271.2

[M+H-H2O]+

739.352910

263.7

[M+HCOO]-

801.353851

276.6

[M+CH3COO]-

815.369501

299.4

[M+Na-2H]-

777.330316

269.9

[M]+

756.35510142

278.7

[M]-

756.35619858

278.7

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

Ssr240612 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe