CID 497564

Ns3 protease inhibitor, 3

Structural Information

Molecular Formula
C32H38N4O12S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C32H38N4O12S/c37-23(13-16-26(42)43)36-28(27(18-7-3-1-4-8-18)19-9-5-2-6-10-19)31(46)34-21(12-15-25(40)41)29(44)33-20(11-14-24(38)39)30(45)35-22(17-49)32(47)48/h1-10,20-22,27-28,49H,11-17H2,(H,33,44)(H,34,46)(H,35,45)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,47,48)/t20-,21-,22-,28-/m0/s1
InChIKey
VNSGNUMKGWKSSC-STFWXSJUSA-N
Compound name
(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-3,3-diphenylpropanoyl]amino]butanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

702.2207 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.22798 248.2
[M+Na]+ 725.20992 249.5
[M-H]- 701.21342 253.5
[M+NH4]+ 720.25452 251.8
[M+K]+ 741.18386 241.9
[M+H-H2O]+ 685.21796 227.4
[M+HCOO]- 747.21890 252.9
[M+CH3COO]- 761.23455 279.9
[M+Na-2H]- 723.19537 280.8
[M]+ 702.22015 288.3
[M]- 702.22125 288.3
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.