CID 507467

(4s)-4-(allyloxycarbonylamino)-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
C26H36Cl2N4O7S
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)NC(=O)OCC=C
InChI
InChI=1S/C26H36Cl2N4O7S/c1-4-11-39-26(38)32-19(7-8-22(33)34)24(36)30-20(12-15(2)3)25(37)31-21(14-40)23(35)29-10-9-16-5-6-17(27)13-18(16)28/h4-6,13,15,19-21,40H,1,7-12,14H2,2-3H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t19-,20-,21-/m0/s1
InChIKey
DOPXGDIOLLYJJU-ACRUOGEOSA-N
Compound name
(4S)-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-oxo-4-(prop-2-enoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.16815 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.17543 238.1
[M+Na]+ 641.15737 235.0
[M-H]- 617.16087 248.3
[M+NH4]+ 636.20197 249.1
[M+K]+ 657.13131 232.0
[M+H-H2O]+ 601.16541 232.3
[M+HCOO]- 663.16635 230.2
[M+CH3COO]- 677.18200 266.7
[M+Na-2H]- 639.14282 228.2
[M]+ 618.16760 234.7
[M]- 618.16870 234.7
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.