CID 3289209

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

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
2
Annotation Hits

471
References

1
Patents

610.2461 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.253376 243.2
[M+Na]+ 633.235318 236.4
[M-H]- 609.238824 247.2
[M+NH4]+ 628.279923 242.2
[M+K]+ 649.209258 235.7
[M+H-H2O]+ 593.243360 233.5
[M+HCOO]- 655.244301 249.8
[M+CH3COO]- 669.259951 263.8
[M+Na-2H]- 631.220766 233.8
[M]+ 610.24555142 242.9
[M]- 610.24664858 242.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.