CID 507538

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

Structural Information

Molecular Formula
C28H41ClN4O8S
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)CC(C)CC(=O)O
InChI
InChI=1S/C28H41ClN4O8S/c1-16(2)12-21(28(41)33-22(15-42)26(39)30-11-10-18-6-4-5-7-19(18)29)32-27(40)20(8-9-24(35)36)31-23(34)13-17(3)14-25(37)38/h4-7,16-17,20-22,42H,8-15H2,1-3H3,(H,30,39)(H,31,34)(H,32,40)(H,33,41)(H,35,36)(H,37,38)/t17?,20-,21-,22-/m0/s1
InChIKey
XMMVNNIPZKYWTK-LOOWFBELSA-N
Compound name
5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.23334 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.24062 238.1
[M+Na]+ 651.22256 251.4
[M-H]- 627.22606 249.1
[M+NH4]+ 646.26716 249.6
[M+K]+ 667.19650 247.1
[M+H-H2O]+ 611.23060 240.3
[M+HCOO]- 673.23154 222.5
[M+CH3COO]- 687.24719 270.5
[M+Na-2H]- 649.20801 229.5
[M]+ 628.23279 231.9
[M]- 628.23389 231.9
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.