CID 497550

Ns3 protease inhibitor, 1

Structural Information

Molecular Formula
C30H50N4O8S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(=O)O
InChI
InChI=1S/C30H50N4O8S/c1-3-18(2)25(34-29(40)26(20-12-8-5-9-13-20)33-23(35)14-15-24(36)37)28(39)31-21(16-19-10-6-4-7-11-19)27(38)32-22(17-43)30(41)42/h18-22,25-26,43H,3-17H2,1-2H3,(H,31,39)(H,32,38)(H,33,35)(H,34,40)(H,36,37)(H,41,42)/t18?,21-,22-,25-,26-/m0/s1
InChIKey
ZLQRPKDIDJVTMI-SWSQSRIHSA-N
Compound name
4-[[(1S)-2-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

626.33496 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.34224 241.3
[M+Na]+ 649.32418 227.9
[M-H]- 625.32768 254.8
[M+NH4]+ 644.36878 254.8
[M+K]+ 665.29812 230.0
[M+H-H2O]+ 609.33222 233.0
[M+HCOO]- 671.33316 234.0
[M+CH3COO]- 685.34881 271.3
[M+Na-2H]- 647.30963 228.5
[M]+ 626.33441 235.2
[M]- 626.33551 235.2
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

patents stripe