CID 507545

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

Structural Information

Molecular Formula
C32H39ClN4O7S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C32H39ClN4O7S2/c1-20(2)18-26(32(42)36-27(19-45)30(40)34-17-16-22-9-4-6-12-24(22)33)35-31(41)25(14-15-29(38)39)37-46(43,44)28-13-7-10-21-8-3-5-11-23(21)28/h3-13,20,25-27,37,45H,14-19H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,38,39)/t25-,26-,27-/m0/s1
InChIKey
VOCQFKOAOSPAQS-QKDODKLFSA-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-(naphthalen-1-ylsulfonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.1949 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.20218 247.4
[M+Na]+ 713.18412 241.9
[M-H]- 689.18762 249.1
[M+NH4]+ 708.22872 245.0
[M+K]+ 729.15806 238.8
[M+H-H2O]+ 673.19216 239.8
[M+HCOO]- 735.19310 246.0
[M+CH3COO]- 749.20875 278.3
[M+Na-2H]- 711.16957 247.0
[M]+ 690.19435 253.5
[M]- 690.19545 253.5
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.