CID 507520

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

Structural Information

Molecular Formula
C28H43ClN4O7S
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)NC(=O)C(CC(C)C)O
InChI
InChI=1S/C28H43ClN4O7S/c1-16(2)13-21(32-26(38)20(9-10-24(35)36)31-28(40)23(34)14-17(3)4)27(39)33-22(15-41)25(37)30-12-11-18-7-5-6-8-19(18)29/h5-8,16-17,20-23,34,41H,9-15H2,1-4H3,(H,30,37)(H,31,40)(H,32,38)(H,33,39)(H,35,36)/t20-,21-,22-,23?/m0/s1
InChIKey
HAQSUVXFEARZIJ-FDWBJODVSA-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-[(2-hydroxy-4-methylpentanoyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2541 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.26138 238.0
[M+Na]+ 637.24332 251.3
[M-H]- 613.24682 247.8
[M+NH4]+ 632.28792 248.5
[M+K]+ 653.21726 247.4
[M+H-H2O]+ 597.25136 236.6
[M+HCOO]- 659.25230 221.7
[M+CH3COO]- 673.26795 269.0
[M+Na-2H]- 635.22877 229.3
[M]+ 614.25355 231.4
[M]- 614.25465 231.4
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.