CID 3289209

Carboxypeptidase b

Structural Information

Molecular Formula
C31H38N4O7S
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

compound 2d structure
4
Annotation Hits

471
References

0
Patents

610.2461 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.25338 234.2
[M+Na]+ 633.23532 234.1
[M+NH4]+ 628.27992 233.3
[M+K]+ 649.20926 234.7
[M-H]- 609.23882 233.8
[M+Na-2H]- 631.22077 235.1
[M]+ 610.24555 233.2
[M]- 610.24665 233.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.