CID 507466

(4s)-4-(tert-butoxycarbonylamino)-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
C27H40Cl2N4O7S
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)OC(C)(C)C
InChI
InChI=1S/C27H40Cl2N4O7S/c1-15(2)12-20(31-24(37)19(8-9-22(34)35)33-26(39)40-27(3,4)5)25(38)32-21(14-41)23(36)30-11-10-16-6-7-17(28)13-18(16)29/h6-7,13,15,19-21,41H,8-12,14H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t19-,20-,21-/m0/s1
InChIKey
HGKPBDNOEXDIGU-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.19946 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.20674 240.8
[M+Na]+ 657.18868 248.3
[M-H]- 633.19218 246.5
[M+NH4]+ 652.23328 246.9
[M+K]+ 673.16262 235.7
[M+H-H2O]+ 617.19672 235.6
[M+HCOO]- 679.19766 226.9
[M+CH3COO]- 693.21331 269.6
[M+Na-2H]- 655.17413 232.2
[M]+ 634.19891 233.2
[M]- 634.20001 233.2
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.