PubChemLite - Carboxypeptidase b (C31H38N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)SCC3=CC=CC=C3)NC(=O)CCC(=O)O

InChI

InChI=1S/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)

InChIKey

TWURVFFNODFJBJ-UHFFFAOYSA-N

Compound name

4-[[1-[[1-[2-[(1-benzylsulfanyl-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

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]+	611.25338	243.2
[M+Na]+	633.23532	236.4
[M-H]-	609.23882	247.2
[M+NH4]+	628.27992	242.2
[M+K]+	649.20926	235.7
[M+H-H2O]+	593.24336	233.5
[M+HCOO]-	655.24430	249.8
[M+CH3COO]-	669.25995	263.8
[M+Na-2H]-	631.22077	233.8
[M]+	610.24555	242.9
[M]-	610.24665	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.25338

243.2

[M+Na]+

633.23532

236.4

[M-H]-

609.23882

247.2

[M+NH4]+

628.27992

242.2

[M+K]+

649.20926

235.7

[M+H-H2O]+

593.24336

233.5

[M+HCOO]-

655.24430

249.8

[M+CH3COO]-

669.25995

263.8

[M+Na-2H]-

631.22077

233.8

[M]+

610.24555

242.9

[M]-

610.24665

242.9

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

Carboxypeptidase b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe