CID 507544

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-4-(p-tolylsulfonylamino)pentanoic acid

Structural Information

Molecular Formula
C29H39ClN4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C29H39ClN4O7S2/c1-18(2)16-24(29(39)33-25(17-42)27(37)31-15-14-20-6-4-5-7-22(20)30)32-28(38)23(12-13-26(35)36)34-43(40,41)21-10-8-19(3)9-11-21/h4-11,18,23-25,34,42H,12-17H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,35,36)/t23-,24-,25-/m0/s1
InChIKey
BWYZQGPYUVRGSK-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1949 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.20218 243.8
[M+Na]+ 677.18412 238.6
[M-H]- 653.18762 245.3
[M+NH4]+ 672.22872 242.1
[M+K]+ 693.15806 235.0
[M+H-H2O]+ 637.19216 235.6
[M+HCOO]- 699.19310 243.4
[M+CH3COO]- 713.20875 272.1
[M+Na-2H]- 675.16957 239.8
[M]+ 654.19435 249.4
[M]- 654.19545 249.4
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.