CID 507587

(4r)-5-[(2s)-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2,3-dihydropyrrol-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C26H35ClN4O7S
SMILES
CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1C=CC[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C26H35ClN4O7S/c1-16(2)14-38-26(37)30-19(9-10-22(32)33)25(36)31-13-5-8-21(31)24(35)29-20(15-39)23(34)28-12-11-17-6-3-4-7-18(17)27/h3-7,13,16,19-21,39H,8-12,14-15H2,1-2H3,(H,28,34)(H,29,35)(H,30,37)(H,32,33)/t19-,20+,21+/m1/s1
InChIKey
IEFXVJFYBCFIHO-HKBOAZHASA-N
Compound name
(4R)-5-[(2S)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.1915 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.19878 235.0
[M+Na]+ 605.18072 232.1
[M-H]- 581.18422 237.6
[M+NH4]+ 600.22532 237.6
[M+K]+ 621.15466 230.2
[M+H-H2O]+ 565.18876 227.3
[M+HCOO]- 627.18970 240.1
[M+CH3COO]- 641.20535 257.2
[M+Na-2H]- 603.16617 225.8
[M]+ 582.19095 241.0
[M]- 582.19205 241.0
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.