PubChemLite - 2050038-81-6 (C32H35N5O7S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C32H35N5O7S/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25/h6-17,24,26H,4-5,18-21H2,1-3H3/t24-,26+/m1/s1

InChIKey

ITDMYESIPHGZCQ-RSXGOPAZSA-N

Compound name

benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate

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]+	634.23298	247.3
[M+Na]+	656.21492	250.3
[M-H]-	632.21842	257.9
[M+NH4]+	651.25952	247.4
[M+K]+	672.18886	247.9
[M+H-H2O]+	616.22296	237.2
[M+HCOO]-	678.22390	256.9
[M+CH3COO]-	692.23955	263.5
[M+Na-2H]-	654.20037	243.0
[M]+	633.22515	256.4
[M]-	633.22625	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.23298

247.3

[M+Na]+

656.21492

250.3

[M-H]-

632.21842

257.9

[M+NH4]+

651.25952

247.4

[M+K]+

672.18886

247.9

[M+H-H2O]+

616.22296

237.2

[M+HCOO]-

678.22390

256.9

[M+CH3COO]-

692.23955

263.5

[M+Na-2H]-

654.20037

243.0

[M]+

633.22515

256.4

[M]-

633.22625

256.4

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

2050038-81-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe