CID 507549

(4s)-4-(benzylsulfonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C29H38Cl2N4O7S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)CC2=CC=CC=C2
InChI
InChI=1S/C29H38Cl2N4O7S2/c1-18(2)14-24(29(40)34-25(16-43)27(38)32-13-12-20-8-9-21(30)15-22(20)31)33-28(39)23(10-11-26(36)37)35-44(41,42)17-19-6-4-3-5-7-19/h3-9,15,18,23-25,35,43H,10-14,16-17H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
SHCLYIMHXPQENI-SDHOMARFSA-N
Compound name
(4S)-4-(benzylsulfonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.1559 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.16318 243.4
[M+Na]+ 711.14512 238.7
[M-H]- 687.14862 245.3
[M+NH4]+ 706.18972 241.6
[M+K]+ 727.11906 234.5
[M+H-H2O]+ 671.15316 237.2
[M+HCOO]- 733.15410 239.3
[M+CH3COO]- 747.16975 274.6
[M+Na-2H]- 709.13057 239.7
[M]+ 688.15535 250.9
[M]- 688.15645 250.9
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.